1-[1-(2-phenylethyl)-5-(1,2,3,4-tetrahydronaphthalen-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperidin-4-ol

• ChemBase编号: 613444
• 分子式: C30H36N4O2
• 平均质量: 484.63244
• 单一同位素质量: 484.28382641
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCN(C2)C1Cc2c(CC1)cccc2)C(=O)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C(=O)c1nn(c2c1CN(CC2)C1CCc2c(C1)cccc2)CCc1ccccc1
• InChI: InChI=1S/C30H36N4O2/c35-26-13-16-32(17-14-26)30(36)29-27-21-33(25-11-10-23-8-4-5-9-24(23)20-25)18-15-28(27)34(31-29)19-12-22-6-2-1-3-7-22/h1-9,25-26,35H,10-21H2
• InChIKey: QTIQEXXCIWQYRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-phenylethyl)-5-(1,2,3,4-tetrahydronaphthalen-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperidin-4-ol
• IUPAC传统名: 1-[1-(2-phenylethyl)-5-(1,2,3,4-tetrahydronaphthalen-2-yl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperidin-4-ol
• 别名: 1-{[1-(2-phenylethyl)-5-(1,2,3,4-tetrahydro-2-naphthalenyl)-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): 0.8111321
• LogD (pH = 7.4): 2.5699022
• Log P: 3.646086
• 摩尔折射率: 155.3417 cm^3
• 极化性: 54.51497 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.63
• LOG S: -6.72
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5