N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 643235
• 分子式: C18H18N6O
• 平均质量: 334.37512
• 单一同位素质量: 334.15420923
• SMILES: n1(c2ncc(C(=O)NCCN3c4c(CC3)cccc4)cc2)cnnc1
• Canonical SMILES: O=C(c1ccc(nc1)n1cnnc1)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C18H18N6O/c25-18(15-5-6-17(20-11-15)24-12-21-22-13-24)19-8-10-23-9-7-14-3-1-2-4-16(14)23/h1-6,11-13H,7-10H2,(H,19,25)
• InChIKey: LZEMUJSJKDVQMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydroindol-1-yl)ethyl]-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-6-(4H-1,2,4-triazol-4-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.401192
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1689745
• LogD (pH = 7.4): 1.1766151
• Log P: 1.1767133
• 摩尔折射率: 108.1815 cm^3
• 极化性: 35.10431 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.54
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5