1-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-(1-propylpiperidin-4-yl)ethan-1-one

• ChemBase编号: 413748
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CC1CCN(CC1)CCC)C1CCC1
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)N1CCc2c(C1)c(n[nH]2)C1CCC1
• InChI: InChI=1S/C20H32N4O/c1-2-9-23-10-6-15(7-11-23)13-19(25)24-12-8-18-17(14-24)20(22-21-18)16-4-3-5-16/h15-16H,2-14H2,1H3,(H,21,22)
• InChIKey: CORWHURITWEKMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-(1-propylpiperidin-4-yl)ethan-1-one
• IUPAC传统名: 1-{3-cyclobutyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-(1-propylpiperidin-4-yl)ethanone
• 别名: 3-cyclobutyl-5-[(1-propylpiperidin-4-yl)acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.372557
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2537591
• LogD (pH = 7.4): 0.14476061
• Log P: 2.0872018
• 摩尔折射率: 102.0225 cm^3
• 极化性: 38.90428 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.01
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5