N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide

• ChemBase编号: 825831
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: n1(c2cc(C(=O)NCc3c(cc4c(c3)CCC4)OC)ccn2)cnnc1
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)c1ccnc(c1)n1cnnc1
• InChI: InChI=1S/C19H19N5O2/c1-26-17-8-14-4-2-3-13(14)7-16(17)10-21-19(25)15-5-6-20-18(9-15)24-11-22-23-12-24/h5-9,11-12H,2-4,10H2,1H3,(H,21,25)
• InChIKey: KYIHPAYYQURSDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide
• IUPAC传统名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-(1,2,4-triazol-4-yl)pyridine-4-carboxamide
• 别名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-(4H-1,2,4-triazol-4-yl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.484238
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.801218
• LogD (pH = 7.4): 1.8015434
• Log P: 1.8015475
• 摩尔折射率: 110.3113 cm^3
• 极化性: 36.406536 Å^3
• 极化表面积: 81.93 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: 5
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.31
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5