N-cyclopentyl-N-[(5-methylthiophen-2-yl)methyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 507963
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N(Cc1sc(cc1)C)C1CCCC1
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)c1nnn(c1)c1ccccc1)C1CCCC1
• InChI: InChI=1S/C20H22N4OS/c1-15-11-12-18(26-15)13-23(16-7-5-6-8-16)20(25)19-14-24(22-21-19)17-9-3-2-4-10-17/h2-4,9-12,14,16H,5-8,13H2,1H3
• InChIKey: JHJJNMOBALZVKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.9999485
• LogD (pH = 7.4): 4.9999485
• Log P: 4.9999485
• 摩尔折射率: 104.2485 cm^3
• 极化性: 39.693665 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.43
• LOG S: -4.8
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5