N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1-(pyrrolidin-1-yl)cyclohexane-1-carboxamide

• ChemBase编号: 541466
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1c(n[nH]c1CNC(=O)C1(N2CCCC2)CCCCC1)c1ccccc1
• Canonical SMILES: O=C(C1(CCCCC1)N1CCCC1)NCc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C20H27N5O/c26-19(20(11-5-2-6-12-20)25-13-7-8-14-25)21-15-17-22-18(24-23-17)16-9-3-1-4-10-16/h1,3-4,9-10H,2,5-8,11-15H2,(H,21,26)(H,22,23,24)
• InChIKey: RSYKIEDKUILTNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1-(pyrrolidin-1-yl)cyclohexane-1-carboxamide
• IUPAC传统名: N-[(5-phenyl-2H-1,2,4-triazol-3-yl)methyl]-1-(pyrrolidin-1-yl)cyclohexane-1-carboxamide
• 别名: N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1-pyrrolidin-1-ylcyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 7.9864864
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.009012018
• LogD (pH = 7.4): 1.642041
• Log P: 2.0163777
• 摩尔折射率: 113.5988 cm^3
• 极化性: 39.903545 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 2.97
• LOG S: -4.31
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5