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

• ChemBase编号: 492294
• 分子式: C18H18N6O2S
• 平均质量: 382.43952
• 单一同位素质量: 382.12119485
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)NC)NC(=O)c1cc(n2cnnc2)ncc1
• Canonical SMILES: CNC(=O)c1c(NC(=O)c2ccnc(c2)n2cnnc2)sc2c1CCCC2
• InChI: InChI=1S/C18H18N6O2S/c1-19-17(26)15-12-4-2-3-5-13(12)27-18(15)23-16(25)11-6-7-20-14(8-11)24-9-21-22-10-24/h6-10H,2-5H2,1H3,(H,19,26)(H,23,25)
• InChIKey: FKHPWUMATYHBFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide
• IUPAC传统名: N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(1,2,4-triazol-4-yl)pyridine-4-carboxamide
• 别名: N-{3-[(methylamino)carbonyl]-4,5,6,7-tetrahydro-1-benzothien-2-yl}-2-(4H-1,2,4-triazol-4-yl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 11.646141
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4999588
• LogD (pH = 7.4): 2.5000515
• Log P: 2.5000765
• 摩尔折射率: 115.5738 cm^3
• 极化性: 37.48756 Å^3
• 极化表面积: 101.8 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: 5
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.74
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 4