6-[3-(4-propylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 610344
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c12c(n[nH]c2CCN(C(=O)C2=NNC(=O)CC2)C1)c1ccc(cc1)CCC
• Canonical SMILES: CCCc1ccc(cc1)c1n[nH]c2c1CN(CC2)C(=O)C1=NNC(=O)CC1
• InChI: InChI=1S/C20H23N5O2/c1-2-3-13-4-6-14(7-5-13)19-15-12-25(11-10-16(15)21-24-19)20(27)17-8-9-18(26)23-22-17/h4-7H,2-3,8-12H2,1H3,(H,21,24)(H,23,26)
• InChIKey: CJVIUAOBZDBFOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(4-propylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-[3-(4-propylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-{[3-(4-propylphenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}-4,5-dihydropyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 11.640686
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.373083
• LogD (pH = 7.4): 2.3731604
• Log P: 2.3731837
• 摩尔折射率: 103.3828 cm^3
• 极化性: 39.940792 Å^3
• 极化表面积: 90.45 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: 4
• 质子供体: 2
• Log P: 3.48
• LOG S: -4.83
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 4