5-cyclopropyl-1-{3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-N-(3-ethoxypropyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 751357
• 分子式: C25H29N5O2
• 平均质量: 431.53006
• 单一同位素质量: 431.23212519
• SMILES: n1(c(c(cn1)C(=O)NCCCOCC)C1CC1)c1nc2c3c(CCCc2cn1)cccc3
• Canonical SMILES: CCOCCCNC(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CCC2
• InChI: InChI=1S/C25H29N5O2/c1-2-32-14-6-13-26-24(31)21-16-28-30(23(21)18-11-12-18)25-27-15-19-9-5-8-17-7-3-4-10-20(17)22(19)29-25/h3-4,7,10,15-16,18H,2,5-6,8-9,11-14H2,1H3,(H,26,31)
• InChIKey: GCBNRQYAPRRVRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.490714
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9225335
• LogD (pH = 7.4): 3.92254
• Log P: 3.9225404
• 摩尔折射率: 125.6511 cm^3
• 极化性: 47.997887 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.66
• LOG S: -7.25
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6