methyl 2-[(5-cyclopropyl-1-{3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-1H-pyrazol-4-yl)formamido]-4-(methylsulfanyl)butanoate

• ChemBase编号: 730824
• 分子式: C26H29N5O3S
• 平均质量: 491.60516
• 单一同位素质量: 491.19911081
• SMILES: n1(c(c(C(=O)NC(C(=O)OC)CCSC)cn1)C1CC1)c1nc2c3c(CCCc2cn1)cccc3
• Canonical SMILES: CSCCC(C(=O)OC)NC(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CCC2
• InChI: InChI=1S/C26H29N5O3S/c1-34-25(33)21(12-13-35-2)29-24(32)20-15-28-31(23(20)17-10-11-17)26-27-14-18-8-5-7-16-6-3-4-9-19(16)22(18)30-26/h3-4,6,9,14-15,17,21H,5,7-8,10-13H2,1-2H3,(H,29,32)
• InChIKey: DLXQTJQPSZSCRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(5-cyclopropyl-1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-1H-pyrazol-4-yl)formamido]-4-(methylsulfanyl)butanoate
• IUPAC传统名: methyl 2-[(5-cyclopropyl-1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}pyrazol-4-yl)formamido]-4-(methylsulfanyl)butanoate
• 别名: methyl N-{[5-cyclopropyl-1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-1H-pyrazol-4-yl]carbonyl}methioninate

理论计算性质

JChem

• Acid pKa: 13.520224
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.3968115
• LogD (pH = 7.4): 4.3968177
• Log P: 4.396818
• 摩尔折射率: 137.4299 cm^3
• 极化性: 52.97456 Å^3
• 极化表面积: 99.0 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.22
• LOG S: -8.13
• 极化表面积: 99.0 Å^2
• 可自由旋转的化学键: 7