N-cyclohexyl-4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carboxamide

• ChemBase编号: 333444
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: n1(c(nnc1C1CCN(C(=O)NC2CCCCC2)CC1)Cn1cncc1)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)Cn1cncc1)NC1CCCCC1
• InChI: InChI=1S/C19H29N7O/c1-24-17(13-25-12-9-20-14-25)22-23-18(24)15-7-10-26(11-8-15)19(27)21-16-5-3-2-4-6-16/h9,12,14-16H,2-8,10-11,13H2,1H3,(H,21,27)
• InChIKey: CGGZKJWFDUNXQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carboxamide
• IUPAC传统名: N-cyclohexyl-4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide
• 别名: N-cyclohexyl-4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.028861
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.021352047
• LogD (pH = 7.4): 0.48612225
• Log P: 0.5468318
• 摩尔折射率: 104.9426 cm^3
• 极化性: 39.20561 Å^3
• 极化表面积: 80.87 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: 1
• Log P: 1.49
• LOG S: -3.18
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 4