1-{4-[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 642219
• 分子式: C20H23ClN4O2
• 平均质量: 386.87522
• 单一同位素质量: 386.15095368
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)C1CCN(C(=O)C)CC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]c2c1CN(CC2)C(=O)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H23ClN4O2/c1-13(26)24-9-6-15(7-10-24)20(27)25-11-8-18-17(12-25)19(23-22-18)14-2-4-16(21)5-3-14/h2-5,15H,6-12H2,1H3,(H,22,23)
• InChIKey: GRANZDLEMYDZKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.064761
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5274568
• LogD (pH = 7.4): 1.5275483
• Log P: 1.5275496
• 摩尔折射率: 105.4233 cm^3
• 极化性: 41.16286 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.02
• LOG S: -3.79
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2