2-(4-chloro-2-methylphenoxy)-1-[1-(pyridin-4-ylmethyl)-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one

• ChemBase编号: 496205
• 分子式: C26H28ClN5O3
• 平均质量: 493.98522
• 单一同位素质量: 493.18806746
• SMILES: c1(c2c(n(n1)Cc1ccncc1)CCN(C2)C(=O)COc1c(cc(cc1)Cl)C)C(=O)N1CCCC1
• Canonical SMILES: Clc1ccc(c(c1)C)OCC(=O)N1CCc2c(C1)c(nn2Cc1ccncc1)C(=O)N1CCCC1
• InChI: InChI=1S/C26H28ClN5O3/c1-18-14-20(27)4-5-23(18)35-17-24(33)31-13-8-22-21(16-31)25(26(34)30-11-2-3-12-30)29-32(22)15-19-6-9-28-10-7-19/h4-7,9-10,14H,2-3,8,11-13,15-17H2,1H3
• InChIKey: RFXNCSIGBGKSMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-2-methylphenoxy)-1-[1-(pyridin-4-ylmethyl)-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: 2-(4-chloro-2-methylphenoxy)-1-[1-(pyridin-4-ylmethyl)-3-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• 别名: 5-[(4-chloro-2-methylphenoxy)acetyl]-1-(4-pyridinylmethyl)-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 16.537882
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3587441
• LogD (pH = 7.4): 2.5285788
• Log P: 2.5313957
• 摩尔折射率: 145.3774 cm^3
• 极化性: 50.688244 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.95
• LOG S: -5.18
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 6