1-(1-{1-[3-cyclopropyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]propan-2-yl}-3,5-dimethyl-1H-pyrazol-4-yl)ethan-1-one

• ChemBase编号: 645576
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n1(c(nc(n1)C1CC1)CC(n1nc(c(c1C)C(=O)C)C)C)c1c(cncc1)C
• Canonical SMILES: CC(n1nc(c(c1C)C(=O)C)C)Cc1nc(nn1c1ccncc1C)C1CC1
• InChI: InChI=1S/C21H26N6O/c1-12-11-22-9-8-18(12)27-19(23-21(25-27)17-6-7-17)10-13(2)26-15(4)20(16(5)28)14(3)24-26/h8-9,11,13,17H,6-7,10H2,1-5H3
• InChIKey: WTMPAPYODNMLPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{1-[3-cyclopropyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]propan-2-yl}-3,5-dimethyl-1H-pyrazol-4-yl)ethan-1-one
• IUPAC传统名: 1-(1-{1-[5-cyclopropyl-2-(3-methylpyridin-4-yl)-1,2,4-triazol-3-yl]propan-2-yl}-3,5-dimethylpyrazol-4-yl)ethanone
• 别名: 1-(1-{2-[3-cyclopropyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]-1-methylethyl}-3,5-dimethyl-1H-pyrazol-4-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.324205
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4868225
• LogD (pH = 7.4): 2.0078704
• Log P: 2.482862
• 摩尔折射率: 120.6069 cm^3
• 极化性: 41.13716 Å^3
• 极化表面积: 78.49 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: 0
• Log P: 2.3
• LOG S: -3.92
• 极化表面积: 78.49 Å^2
• 可自由旋转的化学键: 6