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

• ChemBase编号: 506543
• 分子式: C19H27N7O2
• 平均质量: 385.46338
• 单一同位素质量: 385.22262314
• SMILES: c12n(nc(c1)CNC(=O)CCc1n(cnn1)C)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(CCc1nncn1C)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C19H27N7O2/c1-24-13-21-22-17(24)6-7-18(27)20-11-15-10-16-12-25(8-3-9-26(16)23-15)19(28)14-4-2-5-14/h10,13-14H,2-9,11-12H2,1H3,(H,20,27)
• InChIKey: FHEWVPLDFOURSD-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)-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-(4-methyl-1,2,4-triazol-3-yl)propanamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.019367
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0826445
• LogD (pH = 7.4): -1.0824444
• Log P: -1.0824419
• 摩尔折射率: 116.7604 cm^3
• 极化性: 39.380424 Å^3
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.41
• LOG S: -2.12
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 6