2-methoxy-4-[3-(3-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyridine

• ChemBase编号: 627526
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)c1cc(ncc1)OC)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c2c1CN(CC2)C(=O)c1ccnc(c1)OC
• InChI: InChI=1S/C20H20N4O3/c1-26-15-5-3-4-13(10-15)19-16-12-24(9-7-17(16)22-23-19)20(25)14-6-8-21-18(11-14)27-2/h3-6,8,10-11H,7,9,12H2,1-2H3,(H,22,23)
• InChIKey: JWLSUOHFZDZGFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-[3-(3-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyridine
• IUPAC传统名: 2-methoxy-4-[3-(3-methoxyphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyridine
• 别名: 5-(2-methoxyisonicotinoyl)-3-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.022642
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.125495
• LogD (pH = 7.4): 2.1256003
• Log P: 2.1256018
• 摩尔折射率: 102.3745 cm^3
• 极化性: 39.44144 Å^3
• 极化表面积: 80.34 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: 5
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.21
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 4