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

• ChemBase编号: 832637
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c12n(nc(c1)CNC(=O)c1nc(ccc1)C)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1cccc(n1)C)C1CCC1
• InChI: InChI=1S/C20H25N5O2/c1-14-5-2-8-18(22-14)19(26)21-12-16-11-17-13-24(9-4-10-25(17)23-16)20(27)15-6-3-7-15/h2,5,8,11,15H,3-4,6-7,9-10,12-13H2,1H3,(H,21,26)
• InChIKey: WNNGHIOBQXDPNG-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)-6-methylpyridine-2-carboxamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-6-methylpyridine-2-carboxamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-6-methylpyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.482888
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7818831
• LogD (pH = 7.4): 0.7820056
• Log P: 0.7820072
• 摩尔折射率: 112.6775 cm^3
• 极化性: 38.617348 Å^3
• 极化表面积: 80.12 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: 0.69
• LOG S: -2.47
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4