methyl 3-[(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]propanoate

• ChemBase编号: 732899
• 分子式: C24H25N5O3
• 平均质量: 431.487
• 单一同位素质量: 431.19573969
• SMILES: n1(c(c(cn1)C(=O)NCCC(=O)OC)C1CC1)c1nc2c3c(CCCc2cn1)cccc3
• Canonical SMILES: COC(=O)CCNC(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CCC2
• InChI: InChI=1S/C24H25N5O3/c1-32-20(30)11-12-25-23(31)19-14-27-29(22(19)16-9-10-16)24-26-13-17-7-4-6-15-5-2-3-8-18(15)21(17)28-24/h2-3,5,8,13-14,16H,4,6-7,9-12H2,1H3,(H,25,31)
• InChIKey: SUEZCSAYQPEORH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(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]propanoate
• IUPAC传统名: methyl 3-[(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]propanoate
• 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}-beta-alaninate

理论计算性质

JChem

• Acid pKa: 13.484584
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4136314
• LogD (pH = 7.4): 3.4136379
• Log P: 3.4136384
• 摩尔折射率: 120.5467 cm^3
• 极化性: 46.2322 Å^3
• 极化表面积: 99.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.09
• LOG S: -6.91
• 极化表面积: 99.0 Å^2
• 可自由旋转的化学键: 6