N-(2-{4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)-1-phenylcyclohexane-1-carboxamide

• ChemBase编号: 604160
• 分子式: C24H29N5OS
• 平均质量: 435.58496
• 单一同位素质量: 435.20928157
• SMILES: n1(c(nnc1CCNC(=O)C1(c2ccccc2)CCCCC1)SCc1ncccc1)C
• Canonical SMILES: Cn1c(CCNC(=O)C2(CCCCC2)c2ccccc2)nnc1SCc1ccccn1
• InChI: InChI=1S/C24H29N5OS/c1-29-21(27-28-23(29)31-18-20-12-6-9-16-25-20)13-17-26-22(30)24(14-7-3-8-15-24)19-10-4-2-5-11-19/h2,4-6,9-12,16H,3,7-8,13-15,17-18H2,1H3,(H,26,30)
• InChIKey: FZVGSLXEBHIKDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)-1-phenylcyclohexane-1-carboxamide
• IUPAC传统名: N-(2-{4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}ethyl)-1-phenylcyclohexane-1-carboxamide
• 别名: N-(2-{4-methyl-5-[(2-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)-1-phenylcyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.155997
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7416809
• LogD (pH = 7.4): 3.7652118
• Log P: 3.7655208
• 摩尔折射率: 126.1808 cm^3
• 极化性: 48.27678 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.82
• LOG S: -7.2
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8