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

• ChemBase编号: 576702
• 分子式: C20H17N5OS
• 平均质量: 375.44688
• 单一同位素质量: 375.11538119
• SMILES: C(=O)(N(Cc1cscc1)Cc1cnccc1)c1c(c2nc[nH]n2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1n[nH]cn1)N(Cc1cscc1)Cc1cccnc1
• InChI: InChI=1S/C20H17N5OS/c26-20(18-6-2-1-5-17(18)19-22-14-23-24-19)25(12-16-7-9-27-13-16)11-15-4-3-8-21-10-15/h1-10,13-14H,11-12H2,(H,22,23,24)
• InChIKey: LNNUMYVYXPMJMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.822117
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0942504
• LogD (pH = 7.4): 3.1504653
• Log P: 3.1673076
• 摩尔折射率: 117.3765 cm^3
• 极化性: 39.981163 Å^3
• 极化表面积: 74.77 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: 1
• Log P: 1.07
• LOG S: -1.55
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6