3-cyclopentyl-1-[3-(4-hydroxypiperidine-1-carbonyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one

• ChemBase编号: 852956
• 分子式: C29H40N4O3
• 平均质量: 492.6529
• 单一同位素质量: 492.31004116
• SMILES: c1(c2c(n(n1)CCCc1ccccc1)CCN(C2)C(=O)CCC1CCCC1)C(=O)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C(=O)c1nn(c2c1CN(CC2)C(=O)CCC1CCCC1)CCCc1ccccc1
• InChI: InChI=1S/C29H40N4O3/c34-24-14-18-31(19-15-24)29(36)28-25-21-32(27(35)13-12-23-9-4-5-10-23)20-16-26(25)33(30-28)17-6-11-22-7-2-1-3-8-22/h1-3,7-8,23-24,34H,4-6,9-21H2
• InChIKey: BLYYUFXYSAXPEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-1-[3-(4-hydroxypiperidine-1-carbonyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
• IUPAC传统名: 3-cyclopentyl-1-[3-(4-hydroxypiperidine-1-carbonyl)-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
• 别名: 1-{[5-(3-cyclopentylpropanoyl)-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): 3.0622933
• LogD (pH = 7.4): 3.0622942
• Log P: 3.0622942
• 摩尔折射率: 153.0428 cm^3
• 极化性: 54.045937 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.71
• LOG S: -6.97
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 8