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

• ChemBase编号: 850812
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: n1(c(nnc1CNC(=O)CC1CCCC1)SCc1ncccc1)C
• Canonical SMILES: O=C(CC1CCCC1)NCc1nnc(n1C)SCc1ccccn1
• InChI: InChI=1S/C17H23N5OS/c1-22-15(11-19-16(23)10-13-6-2-3-7-13)20-21-17(22)24-12-14-8-4-5-9-18-14/h4-5,8-9,13H,2-3,6-7,10-12H2,1H3,(H,19,23)
• InChIKey: KTQUYWKOBCOEQY-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)acetamide
• IUPAC传统名: 2-cyclopentyl-N-({4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)acetamide
• 别名: 2-cyclopentyl-N-({4-methyl-5-[(2-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.137633
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5589075
• LogD (pH = 7.4): 1.5824132
• Log P: 1.5827225
• 摩尔折射率: 96.8595 cm^3
• 极化性: 36.850327 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.28
• LOG S: -5.17
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7