3-[5-(3-chlorobenzoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-(propan-2-yl)propanamide

• ChemBase编号: 448423
• 分子式: C20H25ClN4O2
• 平均质量: 388.8911
• 单一同位素质量: 388.16660374
• SMILES: c12n(nc(c1)CCC(=O)NC(C)C)CCCN(C(=O)c1cc(Cl)ccc1)C2
• Canonical SMILES: CC(NC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1cccc(c1)Cl)C
• InChI: InChI=1S/C20H25ClN4O2/c1-14(2)22-19(26)8-7-17-12-18-13-24(9-4-10-25(18)23-17)20(27)15-5-3-6-16(21)11-15/h3,5-6,11-12,14H,4,7-10,13H2,1-2H3,(H,22,26)
• InChIKey: HVRYVJRCTJOEDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(3-chlorobenzoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-(propan-2-yl)propanamide
• IUPAC传统名: 3-[5-(3-chlorobenzoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-isopropylpropanamide
• 别名: 3-[5-(3-chlorobenzoyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-isopropylpropanamide

理论计算性质

JChem

• Acid pKa: 15.352837
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9823521
• LogD (pH = 7.4): 1.9824008
• Log P: 1.9824014
• 摩尔折射率: 117.3956 cm^3
• 极化性: 40.34483 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.79
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5