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

• ChemBase编号: 490689
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)NC1C(=O)N(CC1)C
• Canonical SMILES: CC(N1CCCn2c(C1)cc(n2)C(=O)NC1CCN(C1=O)C)C
• InChI: InChI=1S/C16H25N5O2/c1-11(2)20-6-4-7-21-12(10-20)9-14(18-21)15(22)17-13-5-8-19(3)16(13)23/h9,11,13H,4-8,10H2,1-3H3,(H,17,22)
• InChIKey: FTTLDNUFGHGPFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-2-oxopyrrolidin-3-yl)-5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-isopropyl-N-(1-methyl-2-oxopyrrolidin-3-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-isopropyl-N-(1-methyl-2-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: 14.108523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4283035
• LogD (pH = 7.4): -0.7746339
• Log P: -0.39672786
• 摩尔折射率: 99.3904 cm^3
• 极化性: 33.306496 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: -1.3
• LOG S: -1.73
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3