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

• ChemBase编号: 526541
• 分子式: C18H21ClFN5O2
• 平均质量: 393.8430432
• 单一同位素质量: 393.13678084
• SMILES: c12n(nc(c1)CNC(=O)c1c(cc(cc1)F)Cl)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: Fc1ccc(c(c1)Cl)C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C18H21ClFN5O2/c1-23(2)18(27)24-6-3-7-25-14(11-24)9-13(22-25)10-21-17(26)15-5-4-12(20)8-16(15)19/h4-5,8-9H,3,6-7,10-11H2,1-2H3,(H,21,26)
• InChIKey: GLAWMOOOVPQPCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-chloro-4-fluorophenyl)formamido]methyl}-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: 2-{[(2-chloro-4-fluorophenyl)formamido]methyl}-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: 2-{[(2-chloro-4-fluorobenzoyl)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: 13.265028
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1186191
• LogD (pH = 7.4): 1.1186466
• Log P: 1.1186475
• 摩尔折射率: 112.106 cm^3
• 极化性: 37.591595 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: 1.3
• LOG S: -3.18
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3