2-(4-{[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 840017
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)N1CCC(Cc2n(c(nn2)CO)C)CC1
• Canonical SMILES: OCc1nnc(n1C)CC1CCN(CC1)c1nc2CCCc2cc1C(=O)N
• InChI: InChI=1S/C19H26N6O2/c1-24-16(22-23-17(24)11-26)9-12-5-7-25(8-6-12)19-14(18(20)27)10-13-3-2-4-15(13)21-19/h10,12,26H,2-9,11H2,1H3,(H2,20,27)
• InChIKey: IVKLKGXBXWCZSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-(4-{[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-(4-{[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.635875
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.3922159
• LogD (pH = 7.4): 0.20497376
• Log P: 0.22225603
• 摩尔折射率: 105.2016 cm^3
• 极化性: 38.08504 Å^3
• 极化表面积: 110.16 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: 2
• Log P: 0.01
• LOG S: -3.22
• 极化表面积: 110.16 Å^2
• 可自由旋转的化学键: 5