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

• ChemBase编号: 591687
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)N1CCC(c2n(cnn2)C)CC1
• Canonical SMILES: NC(=O)c1cc2CCCc2nc1N1CCC(CC1)c1nncn1C
• InChI: InChI=1S/C17H22N6O/c1-22-10-19-21-16(22)11-5-7-23(8-6-11)17-13(15(18)24)9-12-3-2-4-14(12)20-17/h9-11H,2-8H2,1H3,(H2,18,24)
• InChIKey: MHVDRXQMGADTMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.02
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 3

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.11308999
• LogD (pH = 7.4): 0.7105598
• Log P: 0.72783786
• 摩尔折射率: 94.4836 cm^3
• 极化性: 33.768116 Å^3
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.062138
• 质子受体: 5