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

• ChemBase编号: 708970
• 分子式: C23H27N5OS
• 平均质量: 421.55838
• 单一同位素质量: 421.19363151
• SMILES: n1(c(nnc1CNC(=O)C(c1ccccc1)C1CCCC1)SCc1ncccc1)C
• Canonical SMILES: O=C(C(c1ccccc1)C1CCCC1)NCc1nnc(n1C)SCc1ccccn1
• InChI: InChI=1S/C23H27N5OS/c1-28-20(26-27-23(28)30-16-19-13-7-8-14-24-19)15-25-22(29)21(18-11-5-6-12-18)17-9-3-2-4-10-17/h2-4,7-10,13-14,18,21H,5-6,11-12,15-16H2,1H3,(H,25,29)
• InChIKey: XNNCHVIWFXHQRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.038922
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2356977
• LogD (pH = 7.4): 3.2592032
• Log P: 3.259513
• 摩尔折射率: 121.529 cm^3
• 极化性: 46.43418 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: 1.37
• LOG S: -6.79
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8