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

• ChemBase编号: 526840
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1CC(C(=O)Cc2ccccc2)CCC1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N1CCCC(C1)C(=O)Cc1ccccc1
• InChI: InChI=1S/C21H26N4O2/c1-24-11-9-18-17(14-24)20(23-22-18)21(27)25-10-5-8-16(13-25)19(26)12-15-6-3-2-4-7-15/h2-4,6-7,16H,5,8-14H2,1H3,(H,22,23)
• InChIKey: FKZPYJHIEVGFDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.903487
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1040072
• LogD (pH = 7.4): 1.9868872
• Log P: 2.026841
• 摩尔折射率: 106.5863 cm^3
• 极化性: 39.8888 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.0
• LOG S: -3.18
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4