methyl 5-[(7-methyl-1H-indol-3-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 342880
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(nn2c(c1)CN(Cc1c3c([nH]c1)c(ccc3)C)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)Cc1c[nH]c2c1cccc2C
• InChI: InChI=1S/C19H22N4O2/c1-13-5-3-6-16-14(10-20-18(13)16)11-22-7-4-8-23-15(12-22)9-17(21-23)19(24)25-2/h3,5-6,9-10,20H,4,7-8,11-12H2,1-2H3
• InChIKey: KBCKXJNMKMNSBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(7-methyl-1H-indol-3-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-[(7-methyl-1H-indol-3-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-[(7-methyl-1H-indol-3-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 16.326183
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8527996
• LogD (pH = 7.4): 2.411072
• Log P: 2.6769223
• 摩尔折射率: 108.6716 cm^3
• 极化性: 38.052135 Å^3
• 极化表面积: 63.15 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: 1
• Log P: 2.91
• LOG S: -3.14
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 4