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

• ChemBase编号: 857277
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: n1cnn(c1)CCC(=O)N(Cc1sc(cc1)C)C1CCCC1
• Canonical SMILES: O=C(N(C1CCCC1)Cc1ccc(s1)C)CCn1cncn1
• InChI: InChI=1S/C16H22N4OS/c1-13-6-7-15(22-13)10-20(14-4-2-3-5-14)16(21)8-9-19-12-17-11-18-19/h6-7,11-12,14H,2-5,8-10H2,1H3
• InChIKey: JTGOAEVOTLAJHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-[(5-methylthiophen-2-yl)methyl]-3-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-cyclopentyl-N-[(5-methylthiophen-2-yl)methyl]-3-(1,2,4-triazol-1-yl)propanamide
• 别名: N-cyclopentyl-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): 2.707666
• LogD (pH = 7.4): 2.707906
• Log P: 2.7079089
• 摩尔折射率: 99.5071 cm^3
• 极化性: 33.333706 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: 2.71
• LOG S: -3.83
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6