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

• ChemBase编号: 757726
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NCc1nn2c(c1)CNCCC2
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H23N5O2/c1-23-17-5-4-16(26-2)8-13(17)9-18(23)19(25)21-11-14-10-15-12-20-6-3-7-24(15)22-14/h4-5,8-10,20H,3,6-7,11-12H2,1-2H3,(H,21,25)
• InChIKey: WSVFOVUJMOIGFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.776342
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1526406
• LogD (pH = 7.4): -0.52414083
• Log P: 0.73291993
• 摩尔折射率: 111.3727 cm^3
• 极化性: 38.966938 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: 0.29
• LOG S: -3.33
• 极化表面积: 73.11 Å^2
• 可自由旋转的化学键: 4