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

• ChemBase编号: 680533
• 分子式: C21H30N4OS
• 平均质量: 386.5541
• 单一同位素质量: 386.2140326
• SMILES: n1(c(nnc1CNC(=O)C(c1ccccc1)C1CCCC1)SCC(C)C)C
• Canonical SMILES: CC(CSc1nnc(n1C)CNC(=O)C(c1ccccc1)C1CCCC1)C
• InChI: InChI=1S/C21H30N4OS/c1-15(2)14-27-21-24-23-18(25(21)3)13-22-20(26)19(17-11-7-8-12-17)16-9-5-4-6-10-16/h4-6,9-10,15,17,19H,7-8,11-14H2,1-3H3,(H,22,26)
• InChIKey: GDSOKFGJXUHZHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.393819
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.123069
• LogD (pH = 7.4): 4.1230984
• Log P: 4.1230993
• 摩尔折射率: 113.2413 cm^3
• 极化性: 43.26413 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -6.53
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7