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

• ChemBase编号: 664072
• 分子式: C23H27N5OS
• 平均质量: 421.55838
• 单一同位素质量: 421.19363151
• SMILES: n1(c(nnc1CNC(=O)CC1CCCC1)SCc1ccncc1)Cc1ccccc1
• Canonical SMILES: O=C(CC1CCCC1)NCc1nnc(n1Cc1ccccc1)SCc1ccncc1
• InChI: InChI=1S/C23H27N5OS/c29-22(14-18-6-4-5-7-18)25-15-21-26-27-23(30-17-20-10-12-24-13-11-20)28(21)16-19-8-2-1-3-9-19/h1-3,8-13,18H,4-7,14-17H2,(H,25,29)
• InChIKey: UXPWUOCXZHMPRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.310931
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3213735
• LogD (pH = 7.4): 3.43162
• Log P: 3.4332798
• 摩尔折射率: 121.8959 cm^3
• 极化性: 46.43452 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: 1.85
• LOG S: -5.58
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 9