4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidine

• ChemBase编号: 700991
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: C1(C(C1C(=O)N1CCC(c2n(c(nn2)Cn2c(ncc2)C)C)CC1)(C)C)(C)C
• Canonical SMILES: O=C(C1C(C1(C)C)(C)C)N1CCC(CC1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C21H32N6O/c1-14-22-9-12-27(14)13-16-23-24-18(25(16)6)15-7-10-26(11-8-15)19(28)17-20(2,3)21(17,4)5/h9,12,15,17H,7-8,10-11,13H2,1-6H3
• InChIKey: JLCZZXPOQVKSDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidine
• IUPAC传统名: 4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}-1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidine
• 别名: 4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.0706718
• LogD (pH = 7.4): 0.712121
• Log P: 0.9344241
• 摩尔折射率: 110.2423 cm^3
• 极化性: 41.657578 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.6
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4