N-cyclopropyl-1-phenyl-N-(thiophen-3-ylmethyl)-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 526496
• 分子式: C17H16N4OS
• 平均质量: 324.40014
• 单一同位素质量: 324.10448215
• SMILES: c1(n(nnc1)c1ccccc1)C(=O)N(C1CC1)Cc1cscc1
• Canonical SMILES: O=C(c1cnnn1c1ccccc1)N(C1CC1)Cc1cscc1
• InChI: InChI=1S/C17H16N4OS/c22-17(20(14-6-7-14)11-13-8-9-23-12-13)16-10-18-19-21(16)15-4-2-1-3-5-15/h1-5,8-10,12,14H,6-7,11H2
• InChIKey: DUJNOFNTVWPLQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-phenyl-N-(thiophen-3-ylmethyl)-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-cyclopropyl-3-phenyl-N-(thiophen-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopropyl-1-phenyl-N-(3-thienylmethyl)-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8666613
• LogD (pH = 7.4): 2.8666615
• Log P: 2.8666615
• 摩尔折射率: 90.4556 cm^3
• 极化性: 34.24855 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: 2.8
• LOG S: -3.96
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5