N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide

• ChemBase编号: 552986
• 分子式: C17H17N5OS
• 平均质量: 339.41478
• 单一同位素质量: 339.11538119
• SMILES: n1(c2cc(C(=O)NCc3c4c(sc3)CCCC4)ccn2)cnnc1
• Canonical SMILES: O=C(c1ccnc(c1)n1cnnc1)NCc1csc2c1CCCC2
• InChI: InChI=1S/C17H17N5OS/c23-17(12-5-6-18-16(7-12)22-10-20-21-11-22)19-8-13-9-24-15-4-2-1-3-14(13)15/h5-7,9-11H,1-4,8H2,(H,19,23)
• InChIKey: ACNGGISMAWHVRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide
• IUPAC传统名: N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-2-(1,2,4-triazol-4-yl)pyridine-4-carboxamide
• 别名: N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)-2-(4H-1,2,4-triazol-4-yl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.455629
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3163393
• LogD (pH = 7.4): 2.3166647
• Log P: 2.3166687
• 摩尔折射率: 105.493 cm^3
• 极化性: 34.39443 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.52
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4