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

• ChemBase编号: 412797
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: c1(c(nn(c1C)C)C)C(=O)NCc1nn2c(c1)CN(C(=O)C1CCC1)CCC2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1c(C)nn(c1C)C)C1CCC1
• InChI: InChI=1S/C20H28N6O2/c1-13-18(14(2)24(3)22-13)19(27)21-11-16-10-17-12-25(8-5-9-26(17)23-16)20(28)15-6-4-7-15/h10,15H,4-9,11-12H2,1-3H3,(H,21,27)
• InChIKey: WOEPDRGXPAVATC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1,3,5-trimethyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1,3,5-trimethylpyrazole-4-carboxamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1,3,5-trimethyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.656224
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.24073036
• LogD (pH = 7.4): 0.24124393
• Log P: 0.24125071
• 摩尔折射率: 129.2595 cm^3
• 极化性: 39.866432 Å^3
• 极化表面积: 85.05 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: 0.6
• LOG S: -2.52
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 4