2-(morpholin-2-yl)-1-[3-(1-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one

• ChemBase编号: 784515
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CC1OCCNC1)C(c1ccccc1)CC
• Canonical SMILES: CCC(c1n[nH]c2c1CN(CC2)C(=O)CC1CNCCO1)c1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-2-17(15-6-4-3-5-7-15)21-18-14-25(10-8-19(18)23-24-21)20(26)12-16-13-22-9-11-27-16/h3-7,16-17,22H,2,8-14H2,1H3,(H,23,24)
• InChIKey: ZJRLKLWPWNPSPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-2-yl)-1-[3-(1-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: 2-(morpholin-2-yl)-1-[3-(1-phenylpropyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• 别名: 5-(morpholin-2-ylacetyl)-3-(1-phenylpropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.188638
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0500174
• LogD (pH = 7.4): 0.63903403
• Log P: 1.7169039
• 摩尔折射率: 105.9241 cm^3
• 极化性: 40.710217 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 1.62
• LOG S: -3.27
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5