N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 795114
• 分子式: C16H23N7O2
• 平均质量: 345.39952
• 单一同位素质量: 345.19132301
• SMILES: c12n(nc(c1)CNC(=O)c1cn(nc1)C)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1cnn(c1)C)N(C)C
• InChI: InChI=1S/C16H23N7O2/c1-20(2)16(25)22-5-4-6-23-14(11-22)7-13(19-23)9-17-15(24)12-8-18-21(3)10-12/h7-8,10H,4-6,9,11H2,1-3H3,(H,17,24)
• InChIKey: RIQZMVGNMQPPBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{[5-(dimethylcarbamoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1-methylpyrazole-4-carboxamide
• 别名: N,N-dimethyl-2-({[(1-methyl-1H-pyrazol-4-yl)carbonyl]amino}methyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.231323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2002814
• LogD (pH = 7.4): -1.2002401
• Log P: -1.2002391
• 摩尔折射率: 115.9882 cm^3
• 极化性: 34.56145 Å^3
• 极化表面积: 88.29 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: -0.79
• LOG S: -2.35
• 极化表面积: 88.29 Å^2
• 可自由旋转的化学键: 3