4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1,3-dimethyl-1H-pyrazole-4-carbonyl)piperidine

• ChemBase编号: 497001
• 分子式: C20H26N8O
• 平均质量: 394.47344
• 单一同位素质量: 394.22295749
• SMILES: n1(c(nnc1C1CCN(C(=O)c2c(nn(c2)C)C)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: Cn1nc(c(c1)C(=O)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1)C
• InChI: InChI=1S/C20H26N8O/c1-14-17(11-25(2)24-14)20(29)27-8-5-15(6-9-27)19-23-22-18(28(19)16-3-4-16)12-26-10-7-21-13-26/h7,10-11,13,15-16H,3-6,8-9,12H2,1-2H3
• InChIKey: WJPTZICSCOWSRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1,3-dimethyl-1H-pyrazole-4-carbonyl)piperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1,3-dimethylpyrazole-4-carbonyl)piperidine
• 别名: 4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7891993
• LogD (pH = 7.4): -0.3243108
• Log P: -0.26360008
• 摩尔折射率: 121.7316 cm^3
• 极化性: 40.440903 Å^3
• 极化表面积: 86.66 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: 5
• 质子供体: 0
• Log P: -1.13
• LOG S: -2.42
• 极化表面积: 86.66 Å^2
• 可自由旋转的化学键: 5