N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 730680
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: c1(n(nc(c1)CC)C)C(=O)NCc1nn2c(c1)CN(C(=O)N(C)C)CCC2
• Canonical SMILES: CCc1nn(c(c1)C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C)C
• InChI: InChI=1S/C18H27N7O2/c1-5-13-10-16(23(4)20-13)17(26)19-11-14-9-15-12-24(18(27)22(2)3)7-6-8-25(15)21-14/h9-10H,5-8,11-12H2,1-4H3,(H,19,26)
• InChIKey: SQNLTJCBDJSWHX-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}-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[5-(dimethylcarbamoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-5-ethyl-2-methylpyrazole-3-carboxamide
• 别名: 2-({[(3-ethyl-1-methyl-1H-pyrazol-5-yl)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

• Acid pKa: 14.245431
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.44845733
• LogD (pH = 7.4): -0.44833356
• Log P: -0.44833195
• 摩尔折射率: 125.0841 cm^3
• 极化性: 38.146896 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: -0.42
• LOG S: -2.87
• 极化表面积: 88.29 Å^2
• 可自由旋转的化学键: 4