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

• ChemBase编号: 486543
• 分子式: C20H29N5OS
• 平均质量: 387.54216
• 单一同位素质量: 387.20928157
• SMILES: n1(c(nnc1CNC(=O)CC1CCCC1)SCc1ccncc1)CC(C)C
• Canonical SMILES: CC(Cn1c(CNC(=O)CC2CCCC2)nnc1SCc1ccncc1)C
• InChI: InChI=1S/C20H29N5OS/c1-15(2)13-25-18(12-22-19(26)11-16-5-3-4-6-16)23-24-20(25)27-14-17-7-9-21-10-8-17/h7-10,15-16H,3-6,11-14H2,1-2H3,(H,22,26)
• InChIKey: KEXBZCUJOSZROC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.345935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8412015
• LogD (pH = 7.4): 2.9514499
• Log P: 2.9531097
• 摩尔折射率: 111.0275 cm^3
• 极化性: 42.36699 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -5.56
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8