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

• ChemBase编号: 839021
• 分子式: C19H24ClN5O2
• 平均质量: 389.87916
• 单一同位素质量: 389.16185271
• SMILES: c12n(nc(c1)CNC(=O)Cc1ccc(Cl)cc1)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(Cc1ccc(cc1)Cl)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C19H24ClN5O2/c1-23(2)19(27)24-8-3-9-25-17(13-24)11-16(22-25)12-21-18(26)10-14-4-6-15(20)7-5-14/h4-7,11H,3,8-10,12-13H2,1-2H3,(H,21,26)
• InChIKey: BMFSSCOWGJNZPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(4-chlorophenyl)acetamido]methyl}-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: 2-{[2-(4-chlorophenyl)acetamido]methyl}-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: 2-({[(4-chlorophenyl)acetyl]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: 13.437856
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9560825
• LogD (pH = 7.4): 0.95611024
• Log P: 0.9561109
• 摩尔折射率: 115.941 cm^3
• 极化性: 39.865807 Å^3
• 极化表面积: 70.47 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: 3
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.77
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4