1-[3-(4-hydroxypiperidine-1-carbonyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(1-methyl-1H-pyrrol-3-yl)ethan-1-one

• ChemBase编号: 840691
• 分子式: C28H35N5O3
• 平均质量: 489.6092
• 单一同位素质量: 489.27399001
• SMILES: c1(c2c(n(n1)CCCc1ccccc1)CCN(C2)C(=O)Cc1cn(cc1)C)C(=O)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C(=O)c1nn(c2c1CN(CC2)C(=O)Cc1ccn(c1)C)CCCc1ccccc1
• InChI: InChI=1S/C28H35N5O3/c1-30-14-9-22(19-30)18-26(35)32-17-12-25-24(20-32)27(28(36)31-15-10-23(34)11-16-31)29-33(25)13-5-8-21-6-3-2-4-7-21/h2-4,6-7,9,14,19,23,34H,5,8,10-13,15-18,20H2,1H3
• InChIKey: FNZHUVVKKYLXFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-hydroxypiperidine-1-carbonyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(1-methyl-1H-pyrrol-3-yl)ethan-1-one
• IUPAC传统名: 1-[3-(4-hydroxypiperidine-1-carbonyl)-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(1-methylpyrrol-3-yl)ethanone
• 别名: 1-{[5-[(1-methyl-1H-pyrrol-3-yl)acetyl]-1-(3-phenylpropyl)-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): 1.8980898
• LogD (pH = 7.4): 1.8980905
• Log P: 1.8980905
• 摩尔折射率: 151.6429 cm^3
• 极化性: 52.79003 Å^3
• 极化表面积: 83.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.9
• LOG S: -6.87
• 极化表面积: 83.6 Å^2
• 可自由旋转的化学键: 7