N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide

• ChemBase编号: 375224
• 分子式: C17H15N5O2
• 平均质量: 321.3333
• 单一同位素质量: 321.12257475
• SMILES: n1(c2cc(C(=O)N[C@@H]3c4c(C[C@H]3O)cccc4)ccn2)cnnc1
• Canonical SMILES: O[C@@H]1Cc2c([C@H]1NC(=O)c1ccnc(c1)n1cnnc1)cccc2
• InChI: InChI=1S/C17H15N5O2/c23-14-7-11-3-1-2-4-13(11)16(14)21-17(24)12-5-6-18-15(8-12)22-9-19-20-10-22/h1-6,8-10,14,16,23H,7H2,(H,21,24)/t14-,16-/m1/s1
• InChIKey: REIOSNCYXMRKMX-GDBMZVCRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.157044
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.42052996
• LogD (pH = 7.4): 0.4208497
• Log P: 0.42085385
• 摩尔折射率: 99.9092 cm^3
• 极化性: 32.829136 Å^3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.26
• LOG S: -2.63
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 3