1-[3-(4-hydroxypiperidine-1-carbonyl)-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-phenylprop-2-yn-1-one

• ChemBase编号: 852154
• 分子式: C29H30N4O3
• 平均质量: 482.5735
• 单一同位素质量: 482.23179084
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCN(C2)C(=O)C#Cc1ccccc1)C(=O)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C(=O)c1nn(c2c1CN(CC2)C(=O)C#Cc1ccccc1)CCc1ccccc1
• InChI: InChI=1S/C29H30N4O3/c34-24-14-17-31(18-15-24)29(36)28-25-21-32(27(35)12-11-22-7-3-1-4-8-22)19-16-26(25)33(30-28)20-13-23-9-5-2-6-10-23/h1-10,24,34H,13-21H2
• InChIKey: XKLRGMSVSXUKSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-hydroxypiperidine-1-carbonyl)-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-phenylprop-2-yn-1-one
• IUPAC传统名: 1-[3-(4-hydroxypiperidine-1-carbonyl)-1-(2-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-phenylprop-2-yn-1-one
• 别名: 1-{[1-(2-phenylethyl)-5-(3-phenyl-2-propynoyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]carbonyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.177553
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6911707
• LogD (pH = 7.4): 2.6911714
• Log P: 2.6911714
• 摩尔折射率: 148.4691 cm^3
• 极化性: 52.208855 Å^3
• 极化表面积: 78.67 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: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -7.59
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6