N-({1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-3-yl}methyl)-2-hydroxypyridine-3-carboxamide

• ChemBase编号: 385229
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: c1(ncnn1CC)CN1CC(CNC(=O)c2c(nccc2)O)CC1
• Canonical SMILES: CCn1ncnc1CN1CCC(C1)CNC(=O)c1cccnc1O
• InChI: InChI=1S/C16H22N6O2/c1-2-22-14(19-11-20-22)10-21-7-5-12(9-21)8-18-16(24)13-4-3-6-17-15(13)23/h3-4,6,11-12H,2,5,7-10H2,1H3,(H,17,23)(H,18,24)
• InChIKey: GJFJQUNJMPTHSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-3-yl}methyl)-2-hydroxypyridine-3-carboxamide
• IUPAC传统名: N-({1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-yl}methyl)-2-hydroxypyridine-3-carboxamide
• 别名: N-({1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-3-yl}methyl)-2-hydroxynicotinamide

理论计算性质

JChem

• Acid pKa: 10.036388
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5789574
• LogD (pH = 7.4): 0.6502663
• Log P: 0.7509648
• 摩尔折射率: 102.5056 cm^3
• 极化性: 33.88486 Å^3
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.01
• LOG S: -2.91
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 6