1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-4-[(2-methylphenyl)sulfanyl]piperidine

• ChemBase编号: 694159
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C20H26N4OS/c1-14-5-3-4-6-18(14)26-15-7-11-24(12-8-15)20(25)19-16-13-23(2)10-9-17(16)21-22-19/h3-6,15H,7-13H2,1-2H3,(H,21,22)
• InChIKey: XMQDDAOJEKLYMM-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}-4-[(2-methylphenyl)sulfanyl]piperidine
• IUPAC传统名: 1-{5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-4-[(2-methylphenyl)sulfanyl]piperidine
• 别名: 5-methyl-3-({4-[(2-methylphenyl)thio]-1-piperidinyl}carbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 9.906836
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8025573
• LogD (pH = 7.4): 2.210331
• Log P: 2.3778226
• 摩尔折射率: 109.5049 cm^3
• 极化性: 40.94118 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.1
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3