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

• ChemBase编号: 596994
• 分子式: C23H27N5O2S
• 平均质量: 437.55778
• 单一同位素质量: 437.18854613
• SMILES: n1(c(nnc1CNC(=O)C1(c2ccc(cc2)OC)CCCC1)SCc1ncccc1)C
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)NCc1nnc(n1C)SCc1ccccn1
• InChI: InChI=1S/C23H27N5O2S/c1-28-20(26-27-22(28)31-16-18-7-3-6-14-24-18)15-25-21(29)23(12-4-5-13-23)17-8-10-19(30-2)11-9-17/h3,6-11,14H,4-5,12-13,15-16H2,1-2H3,(H,25,29)
• InChIKey: YVVCKDLXDCVTNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1
• Log P: 0.88
• LOG S: -6.02

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 12.796715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9024532
• LogD (pH = 7.4): 2.925958
• Log P: 2.926268
• 摩尔折射率: 123.3436 cm^3
• 极化性: 47.11269 Å^3
• 极化表面积: 81.93 Å^2