1-{1-[(3-methoxyphenyl)methyl]-5-(thiophen-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-3-ol

• ChemBase编号: 708464
• 分子式: C25H30N4O3S
• 平均质量: 466.5957
• 单一同位素质量: 466.20386184
• SMILES: c1(c2c(n(n1)Cc1cc(OC)ccc1)CCN(C2)Cc1cscc1)C(=O)N1CC(O)CCC1
• Canonical SMILES: COc1cccc(c1)Cn1nc(c2c1CCN(C2)Cc1cscc1)C(=O)N1CCCC(C1)O
• InChI: InChI=1S/C25H30N4O3S/c1-32-21-6-2-4-18(12-21)14-29-23-7-10-27(13-19-8-11-33-17-19)16-22(23)24(26-29)25(31)28-9-3-5-20(30)15-28/h2,4,6,8,11-12,17,20,30H,3,5,7,9-10,13-16H2,1H3
• InChIKey: AMZALJQXGFLRAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3-methoxyphenyl)methyl]-5-(thiophen-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-3-ol
• IUPAC传统名: 1-{1-[(3-methoxyphenyl)methyl]-5-(thiophen-3-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-3-ol
• 别名: 1-{[1-(3-methoxybenzyl)-5-(3-thienylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]carbonyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.8668
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1889145
• LogD (pH = 7.4): 2.4848528
• Log P: 2.604713
• 摩尔折射率: 141.5991 cm^3
• 极化性: 49.28811 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.08
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5