3,5-dimethyl-1-(1-{5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}pyrrolidin-3-yl)-1H-pyrazole

• ChemBase编号: 450072
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)N1CC(n2nc(cc2C)C)CC1
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)N1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C18H26N6O/c1-13-9-14(2)24(19-13)15-5-8-22(12-15)18(25)17-10-16-11-21(3)6-4-7-23(16)20-17/h9-10,15H,4-8,11-12H2,1-3H3
• InChIKey: UGJKWAYLOWDAEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1882126
• LogD (pH = 7.4): 0.1920263
• Log P: 0.3434956
• 摩尔折射率: 120.078 cm^3
• 极化性: 36.479027 Å^3
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.17
• LOG S: -2.86
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 2