1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-3-(4-phenyl-1H-pyrazol-5-yl)piperidine

• ChemBase编号: 626319
• 分子式: C22H26N6O
• 平均质量: 390.48144
• 单一同位素质量: 390.21680948
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1CC(c2c(cn[nH]2)c2ccccc2)CCC1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N1CCCC(C1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C22H26N6O/c1-27-11-9-19-18(14-27)21(26-24-19)22(29)28-10-5-8-16(13-28)20-17(12-23-25-20)15-6-3-2-4-7-15/h2-4,6-7,12,16H,5,8-11,13-14H2,1H3,(H,23,25)(H,24,26)
• InChIKey: IQHGYPXSGUXKTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.904207
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.1647365
• LogD (pH = 7.4): 1.5725623
• Log P: 1.7400602
• 摩尔折射率: 115.5503 cm^3
• 极化性: 43.89053 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.8
• LOG S: -2.73
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 3