N-cyclopropyl-3-[5-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide

• ChemBase编号: 648609
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(C(=O)N2Cc3n(nc(c3)CCC(=O)NC3CC3)CCC2)c(nn(c1)C)C
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CCC2)C(=O)c1cn(nc1C)C
• InChI: InChI=1S/C19H26N6O2/c1-13-17(12-23(2)21-13)19(27)24-8-3-9-25-16(11-24)10-15(22-25)6-7-18(26)20-14-4-5-14/h10,12,14H,3-9,11H2,1-2H3,(H,20,26)
• InChIKey: PRSJIPHJVNWEPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-[5-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide
• IUPAC传统名: N-cyclopropyl-3-[5-(1,3-dimethylpyrazole-4-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide
• 别名: N-cyclopropyl-3-{5-[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

理论计算性质

JChem

• Acid pKa: 15.174787
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.37042484
• LogD (pH = 7.4): -0.37023398
• Log P: -0.37023154
• 摩尔折射率: 124.1295 cm^3
• 极化性: 38.11013 Å^3
• 极化表面积: 85.05 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: 4
• 质子供体: 1
• Log P: -1.59
• LOG S: -1.85
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 5