2-({[(3-cyanophenyl)carbamoyl]amino}methyl)-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase编号: 655845
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: c12n(nc(c1)CNC(=O)Nc1cc(C#N)ccc1)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: N#Cc1cccc(c1)NC(=O)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C19H23N7O2/c1-24(2)19(28)25-7-4-8-26-17(13-25)10-16(23-26)12-21-18(27)22-15-6-3-5-14(9-15)11-20/h3,5-6,9-10H,4,7-8,12-13H2,1-2H3,(H2,21,22,27)
• InChIKey: ZJDGCSRGJCRORW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3-cyanophenyl)carbamoyl]amino}methyl)-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: 2-({[(3-cyanophenyl)carbamoyl]amino}methyl)-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: 2-[({[(3-cyanophenyl)amino]carbonyl}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

• 极化性: 39.117416 Å^3
• 极化表面积: 106.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.171737
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.28149325
• LogD (pH = 7.4): 0.28152055
• Log P: 0.2815216
• 摩尔折射率: 117.2677 cm^3

Provided by Chembridge

• 极化表面积: 106.29 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2
• Log P: 0.89
• LOG S: -3.01