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

• ChemBase编号: 483582
• 分子式: C23H22N6OS
• 平均质量: 430.52538
• 单一同位素质量: 430.15758035
• SMILES: n1(c2nc3c4c(CCCc3cn2)cccc4)c(c(cn1)C(=O)NCc1nc(cs1)C)C
• Canonical SMILES: Cc1csc(n1)CNC(=O)c1cnn(c1C)c1ncc2c(n1)c1ccccc1CCC2
• InChI: InChI=1S/C23H22N6OS/c1-14-13-31-20(27-14)12-24-22(30)19-11-26-29(15(19)2)23-25-10-17-8-5-7-16-6-3-4-9-18(16)21(17)28-23/h3-4,6,9-11,13H,5,7-8,12H2,1-2H3,(H,24,30)
• InChIKey: MOEQJFQTXBVXAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.295952
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.716624
• LogD (pH = 7.4): 3.716779
• Log P: 3.7167814
• 摩尔折射率: 121.5397 cm^3
• 极化性: 46.111877 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.65
• LOG S: -7.08
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 4