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

• ChemBase编号: 386861
• 分子式: C25H26ClN5O3
• 平均质量: 479.95864
• 单一同位素质量: 479.1724174
• SMILES: c1(c2c(n(n1)Cc1ncccc1)CCN(C2)C(=O)Cc1ccc(Cl)cc1)C(=O)N1CCOCC1
• Canonical SMILES: Clc1ccc(cc1)CC(=O)N1CCc2c(C1)c(nn2Cc1ccccn1)C(=O)N1CCOCC1
• InChI: InChI=1S/C25H26ClN5O3/c26-19-6-4-18(5-7-19)15-23(32)30-10-8-22-21(17-30)24(25(33)29-11-13-34-14-12-29)28-31(22)16-20-3-1-2-9-27-20/h1-7,9H,8,10-17H2
• InChIKey: FCLYKHCSACTRLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7387116
• LogD (pH = 7.4): 1.7918596
• Log P: 1.7925845
• 摩尔折射率: 140.1073 cm^3
• 极化性: 48.947952 Å^3
• 极化表面积: 80.56 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: 6
• 质子供体: 0
• Log P: 2.39
• LOG S: -4.36
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5