5-[2-(cyclohex-1-en-1-yl)acetyl]-1-(2-hydroxyethyl)-N-(1-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 657470
• 分子式: C25H32N4O3
• 平均质量: 436.54658
• 单一同位素质量: 436.2474409
• SMILES: c12c(nn(c1CCN(C2)C(=O)CC1=CCCCC1)CCO)C(=O)NC(c1ccccc1)C
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)C(=O)CC1=CCCCC1)C(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C25H32N4O3/c1-18(20-10-6-3-7-11-20)26-25(32)24-21-17-28(13-12-22(21)29(27-24)14-15-30)23(31)16-19-8-4-2-5-9-19/h3,6-8,10-11,18,30H,2,4-5,9,12-17H2,1H3,(H,26,32)
• InChIKey: HMTIONWVUDZHRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(cyclohex-1-en-1-yl)acetyl]-1-(2-hydroxyethyl)-N-(1-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[2-(cyclohex-1-en-1-yl)acetyl]-1-(2-hydroxyethyl)-N-(1-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(1-cyclohexen-1-ylacetyl)-1-(2-hydroxyethyl)-N-(1-phenylethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.057067
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1082213
• LogD (pH = 7.4): 2.108222
• Log P: 2.1082222
• 摩尔折射率: 136.6269 cm^3
• 极化性: 47.242226 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.76
• LOG S: -6.08
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 7