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

• ChemBase编号: 865523
• 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)CCCn1ncnc1)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1)CCCn1cncn1
• InChI: InChI=1S/C19H27N7O2/c27-18(6-2-8-25-14-20-13-22-25)21-11-16-10-17-12-24(7-3-9-26(17)23-16)19(28)15-4-1-5-15/h10,13-15H,1-9,11-12H2,(H,21,27)
• InChIKey: MRCDWYRKXIYZFL-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)-4-(1H-1,2,4-triazol-1-yl)butanamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-(1,2,4-triazol-1-yl)butanamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-4-(1H-1,2,4-triazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 14.975138
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.43039986
• LogD (pH = 7.4): -0.43012956
• Log P: -0.4301261
• 摩尔折射率: 126.9752 cm^3
• 极化性: 39.449844 Å^3
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.45
• LOG S: -2.08
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 7