N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 512795
• 分子式: C20H17N5OS
• 平均质量: 375.44688
• 单一同位素质量: 375.11538119
• SMILES: n1(c2cc(C(=O)N(Cc3cscc3)Cc3cnccc3)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)N(Cc1cscc1)Cc1cccnc1
• InChI: InChI=1S/C20H17N5OS/c26-20(18-4-1-5-19(9-18)25-14-22-23-15-25)24(12-17-6-8-27-13-17)11-16-3-2-7-21-10-16/h1-10,13-15H,11-12H2
• InChIKey: LSGXXUFRPISBMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)-3-(1,2,4-triazol-4-yl)benzamide
• 别名: N-(pyridin-3-ylmethyl)-N-(3-thienylmethyl)-3-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0132797
• LogD (pH = 7.4): 2.0846558
• Log P: 2.085667
• 摩尔折射率: 117.2685 cm^3
• 极化性: 39.98131 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 1.23
• LOG S: -1.69
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6