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

• ChemBase编号: 755688
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)Cc1cn(cc1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c2c1CN(CC2)C(=O)Cc1ccn(c1)C
• InChI: InChI=1S/C20H22N4O2/c1-23-8-6-14(12-23)10-19(25)24-9-7-18-17(13-24)20(22-21-18)15-4-3-5-16(11-15)26-2/h3-6,8,11-12H,7,9-10,13H2,1-2H3,(H,21,22)
• InChIKey: RHUPFUCILFDCQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(1-methyl-1H-pyrrol-3-yl)ethan-1-one
• IUPAC传统名: 1-[3-(3-methoxyphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(1-methylpyrrol-3-yl)ethanone
• 别名: 3-(3-methoxyphenyl)-5-[(1-methyl-1H-pyrrol-3-yl)acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.022757
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1901314
• LogD (pH = 7.4): 2.1902122
• Log P: 2.1902134
• 摩尔折射率: 101.4616 cm^3
• 极化性: 39.34709 Å^3
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.45
• LOG S: -4.7
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 4