2-(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)pyridine-3-carboxamide

• ChemBase编号: 498736
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: n1(c(nnc1C1CCN(c2c(C(=O)N)cccn2)CC1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)c1ncccc1C(=O)N)C
• InChI: InChI=1S/C19H27N7O/c1-24(2)12-16-22-23-18(26(16)14-5-6-14)13-7-10-25(11-8-13)19-15(17(20)27)4-3-9-21-19/h3-4,9,13-14H,5-8,10-12H2,1-2H3,(H2,20,27)
• InChIKey: RWMPSTZCNLGGCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)pyridine-3-carboxamide
• IUPAC传统名: 2-(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)pyridine-3-carboxamide
• 别名: 2-(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.748377
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9154846
• LogD (pH = 7.4): 0.26584536
• Log P: 0.32636413
• 摩尔折射率: 107.1071 cm^3
• 极化性: 39.117657 Å^3
• 极化表面积: 93.17 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: 5
• 质子供体: 1
• Log P: -0.3
• LOG S: -2.95
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 6