N-cyclopentyl-2-methyl-N-[(5-methylthiophen-2-yl)methyl]-3-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase编号: 744243
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: C(=O)(N(Cc1sc(cc1)C)C1CCCC1)C(Cn1ncnc1)C
• Canonical SMILES: O=C(N(C1CCCC1)Cc1ccc(s1)C)C(Cn1cncn1)C
• InChI: InChI=1S/C17H24N4OS/c1-13(9-20-12-18-11-19-20)17(22)21(15-5-3-4-6-15)10-16-8-7-14(2)23-16/h7-8,11-13,15H,3-6,9-10H2,1-2H3
• InChIKey: QKFLRPPJTLGXLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-methyl-N-[(5-methylthiophen-2-yl)methyl]-3-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-cyclopentyl-2-methyl-N-[(5-methylthiophen-2-yl)methyl]-3-(1,2,4-triazol-1-yl)propanamide
• 别名: N-cyclopentyl-2-methyl-N-[(5-methyl-2-thienyl)methyl]-3-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.250653
• LogD (pH = 7.4): 3.2508922
• Log P: 3.2508953
• 摩尔折射率: 104.0816 cm^3
• 极化性: 35.169884 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.2
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6