N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide

• ChemBase编号: 569832
• 分子式: C16H13N7O2S
• 平均质量: 367.38512
• 单一同位素质量: 367.08514369
• SMILES: n1(c2cc(C(=O)NCc3nc(no3)Cc3sccc3)ccn2)cnnc1
• Canonical SMILES: O=C(c1ccnc(c1)n1cnnc1)NCc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C16H13N7O2S/c24-16(11-3-4-17-14(6-11)23-9-19-20-10-23)18-8-15-21-13(22-25-15)7-12-2-1-5-26-12/h1-6,9-10H,7-8H2,(H,18,24)
• InChIKey: ZMKAWLYKFLKREG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide
• IUPAC传统名: N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(1,2,4-triazol-4-yl)pyridine-4-carboxamide
• 别名: N-{[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(4H-1,2,4-triazol-4-yl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.058792
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9104472
• LogD (pH = 7.4): 0.9107713
• Log P: 0.91077554
• 摩尔折射率: 107.1462 cm^3
• 极化性: 34.500504 Å^3
• 极化表面积: 111.62 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: 7
• 质子供体: 1
• Log P: -0.15
• LOG S: -3.06
• 极化表面积: 111.62 Å^2
• 可自由旋转的化学键: 6