1-[(4-methylphenyl)amino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]cyclopentane-1-carboxamide

• ChemBase编号: 859751
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: n1c([nH]nc1)SCCNC(=O)C1(Nc2ccc(cc2)C)CCCC1
• Canonical SMILES: O=C(C1(CCCC1)Nc1ccc(cc1)C)NCCSc1ncn[nH]1
• InChI: InChI=1S/C17H23N5OS/c1-13-4-6-14(7-5-13)21-17(8-2-3-9-17)15(23)18-10-11-24-16-19-12-20-22-16/h4-7,12,21H,2-3,8-11H2,1H3,(H,18,23)(H,19,20,22)
• InChIKey: WLGVHDGDPVLJQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methylphenyl)amino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]cyclopentane-1-carboxamide
• IUPAC传统名: 1-[(4-methylphenyl)amino]-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]cyclopentane-1-carboxamide
• 别名: 1-[(4-methylphenyl)amino]-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 7.4075217
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.9032507
• LogD (pH = 7.4): 2.6221924
• Log P: 2.909178
• 摩尔折射率: 99.9354 cm^3
• 极化性: 37.040203 Å^3
• 极化表面积: 82.7 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: 3
• 质子供体: 3
• Log P: 3.29
• LOG S: -4.53
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 7