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

• ChemBase编号: 846305
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: c1(n(c(nn1)C1CCN(C(=O)NC2CCCCC2)CC1)C)Cn1nccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)Cn1cccn1)NC1CCCCC1
• InChI: InChI=1S/C19H29N7O/c1-24-17(14-26-11-5-10-20-26)22-23-18(24)15-8-12-25(13-9-15)19(27)21-16-6-3-2-4-7-16/h5,10-11,15-16H,2-4,6-9,12-14H2,1H3,(H,21,27)
• InChIKey: KQZVPPWVWQKECY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.024321
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.86919504
• LogD (pH = 7.4): 0.8694821
• Log P: 0.8694858
• 摩尔折射率: 115.9945 cm^3
• 极化性: 39.199474 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: 1.86
• LOG S: -3.5
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 4