4-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-1-(thiophene-2-carbonyl)piperidine

• ChemBase编号: 650399
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c12c(n[nH]c1CCN(C2)C1CCN(C(=O)c2sccc2)CC1)C(C)C
• Canonical SMILES: CC(c1n[nH]c2c1CN(CC2)C1CCN(CC1)C(=O)c1cccs1)C
• InChI: InChI=1S/C19H26N4OS/c1-13(2)18-15-12-23(10-7-16(15)20-21-18)14-5-8-22(9-6-14)19(24)17-4-3-11-25-17/h3-4,11,13-14H,5-10,12H2,1-2H3,(H,20,21)
• InChIKey: FHJOFXQYQHJOLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.730882
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.28875613
• LogD (pH = 7.4): 1.4855912
• Log P: 2.3456633
• 摩尔折射率: 102.6612 cm^3
• 极化性: 38.40146 Å^3
• 极化表面积: 52.23 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.48
• 极化表面积: 52.23 Å^2