3-methyl-1-[1-(6-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyridine-3-carbonyl)piperidin-3-yl]butan-1-one

• ChemBase编号: 323514
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: c12c(n[nH]c2)CCN(c2ncc(C(=O)N3CC(C(=O)CC(C)C)CCC3)cc2)C1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)N1CCc2c(C1)c[nH]n2)C
• InChI: InChI=1S/C22H29N5O2/c1-15(2)10-20(28)17-4-3-8-27(13-17)22(29)16-5-6-21(23-11-16)26-9-7-19-18(14-26)12-24-25-19/h5-6,11-12,15,17H,3-4,7-10,13-14H2,1-2H3,(H,24,25)
• InChIKey: HGXMEPIBKRLXPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[1-(6-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyridine-3-carbonyl)piperidin-3-yl]butan-1-one
• IUPAC传统名: 3-methyl-1-[1-(6-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyridine-3-carbonyl)piperidin-3-yl]butan-1-one
• 别名: 3-methyl-1-(1-{[6-(2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)pyridin-3-yl]carbonyl}piperidin-3-yl)butan-1-one

理论计算性质

JChem

• Acid pKa: 14.777151
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.766317
• LogD (pH = 7.4): 2.84411
• Log P: 2.8452034
• 摩尔折射率: 114.1023 cm^3
• 极化性: 42.287968 Å^3
• 极化表面积: 82.19 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: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -3.23
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5