2-{[(4-chlorophenyl)formamido]methyl}-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase编号: 350528
• 分子式: C18H22ClN5O2
• 平均质量: 375.85258
• 单一同位素质量: 375.14620265
• SMILES: c12n(nc(c1)CNC(=O)c1ccc(cc1)Cl)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: Clc1ccc(cc1)C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C18H22ClN5O2/c1-22(2)18(26)23-8-3-9-24-16(12-23)10-15(21-24)11-20-17(25)13-4-6-14(19)7-5-13/h4-7,10H,3,8-9,11-12H2,1-2H3,(H,20,25)
• InChIKey: KDHDCTJMFWOREQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4-chlorophenyl)formamido]methyl}-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: 2-{[(4-chlorophenyl)formamido]methyl}-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: 2-{[(4-chlorobenzoyl)amino]methyl}-N,N-dimethyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.540749
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.97591704
• LogD (pH = 7.4): 0.9759452
• Log P: 0.97594553
• 摩尔折射率: 111.8896 cm^3
• 极化性: 37.82954 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: 3
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.31
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3