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

• ChemBase编号: 622019
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(nn2c(c1)CN(C(=O)Cc1c[nH]c3c1cccc3)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H20N4O3/c1-26-19(25)17-10-14-12-22(7-4-8-23(14)21-17)18(24)9-13-11-20-16-6-3-2-5-15(13)16/h2-3,5-6,10-11,20H,4,7-9,12H2,1H3
• InChIKey: DUCLYRRQBUJJNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.057806
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5002618
• LogD (pH = 7.4): 1.500262
• Log P: 1.500262
• 摩尔折射率: 108.0109 cm^3
• 极化性: 37.889095 Å^3
• 极化表面积: 80.22 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: 2.76
• LOG S: -4.12
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 4