5-methoxy-1,2-dimethyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1H-indole-3-carboxamide

• ChemBase编号: 337856
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)NCc1nn2c(c1)CNCCC2
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)NCc1nn3c(c1)CNCCC3)c(n2C)C
• InChI: InChI=1S/C20H25N5O2/c1-13-19(17-10-16(27-3)5-6-18(17)24(13)2)20(26)22-11-14-9-15-12-21-7-4-8-25(15)23-14/h5-6,9-10,21H,4,7-8,11-12H2,1-3H3,(H,22,26)
• InChIKey: JLEPGPSVCXHXDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-1,2-dimethyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1H-indole-3-carboxamide
• IUPAC传统名: 5-methoxy-1,2-dimethyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}indole-3-carboxamide
• 别名: 5-methoxy-1,2-dimethyl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1H-indole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.421937
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.873081
• LogD (pH = 7.4): -0.24458152
• Log P: 1.0124801
• 摩尔折射率: 116.6449 cm^3
• 极化性: 40.72975 Å^3
• 极化表面积: 73.11 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: 4
• 质子供体: 2
• Log P: 1.12
• LOG S: -2.84
• 极化表面积: 73.11 Å^2
• 可自由旋转的化学键: 4