5-methyl-N-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 374292
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)NC1CC(=O)N(C1)c1ccc(cc1)C
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)NC1CC(=O)N(C1)c1ccc(cc1)C
• InChI: InChI=1S/C20H25N5O2/c1-14-4-6-16(7-5-14)24-12-15(10-19(24)26)21-20(27)18-11-17-13-23(2)8-3-9-25(17)22-18/h4-7,11,15H,3,8-10,12-13H2,1-2H3,(H,21,27)
• InChIKey: ZAABGCSGLDXOTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.145315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5036219
• LogD (pH = 7.4): 0.8744483
• Log P: 1.0261328
• 摩尔折射率: 114.8007 cm^3
• 极化性: 39.104168 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.68
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3