3-{1-butyl-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl}-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one

• ChemBase编号: 455937
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(c2nc(nn2CCCC)CC2CCN(CC2)C)c(=O)[nH]c2c(c1)CCC2
• Canonical SMILES: CCCCn1nc(nc1c1cc2CCCc2[nH]c1=O)CC1CCN(CC1)C
• InChI: InChI=1S/C21H31N5O/c1-3-4-10-26-20(17-14-16-6-5-7-18(16)22-21(17)27)23-19(24-26)13-15-8-11-25(2)12-9-15/h14-15H,3-13H2,1-2H3,(H,22,27)
• InChIKey: LSOFHDJLOAJOHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-butyl-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl}-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one
• IUPAC传统名: 3-{2-butyl-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl}-1H,5H,6H,7H-cyclopenta[b]pyridin-2-one
• 别名: 3-{1-butyl-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl}-1,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-2-one

理论计算性质

JChem

• Acid pKa: 11.51901
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.324637
• LogD (pH = 7.4): 1.3629009
• Log P: 2.8888319
• 摩尔折射率: 121.6744 cm^3
• 极化性: 41.22221 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.18
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6