N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 432783
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: n1(c2ncc(C(=O)NCc3cc4c5c([nH]c4cc3)CCCC5)cc2)cnnc1
• Canonical SMILES: O=C(c1ccc(nc1)n1cnnc1)NCc1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C21H20N6O/c28-21(15-6-8-20(22-11-15)27-12-24-25-13-27)23-10-14-5-7-19-17(9-14)16-3-1-2-4-18(16)26-19/h5-9,11-13,26H,1-4,10H2,(H,23,28)
• InChIKey: RWLKZVRAEWXVHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• 别名: N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)-6-(4H-1,2,4-triazol-4-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.37419
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2662263
• LogD (pH = 7.4): 2.2666378
• Log P: 2.266643
• 摩尔折射率: 119.5671 cm^3
• 极化性: 40.911514 Å^3
• 极化表面积: 88.49 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: 2
• Log P: 2.8
• LOG S: -4.31
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4