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

• ChemBase编号: 778689
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: c12n(nc(c1)CNC(=O)Cn1nccc1C)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(Cn1nccc1C)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C17H25N7O2/c1-13-5-6-19-24(13)12-16(25)18-10-14-9-15-11-22(17(26)21(2)3)7-4-8-23(15)20-14/h5-6,9H,4,7-8,10-12H2,1-3H3,(H,18,25)
• InChIKey: GKXFUIDLHAAKNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{[2-(5-methyl-1H-pyrazol-1-yl)acetamido]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: N,N-dimethyl-2-{[2-(5-methylpyrazol-1-yl)acetamido]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: N,N-dimethyl-2-({[(5-methyl-1H-pyrazol-1-yl)acetyl]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: 13.294723
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1806285
• LogD (pH = 7.4): -1.1802822
• Log P: -1.1802773
• 摩尔折射率: 119.9663 cm^3
• 极化性: 36.59526 Å^3
• 极化表面积: 88.29 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: 4
• 质子供体: 1
• Log P: -0.72
• LOG S: -2.52
• 极化表面积: 88.29 Å^2
• 可自由旋转的化学键: 4