4-{3-butyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2-methyl-1,2-dihydrophthalazin-1-one

• ChemBase编号: 639409
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)N1Cc2c([nH]nc2CCCC)CC1
• Canonical SMILES: CCCCc1n[nH]c2c1CN(CC2)C(=O)c1nn(C)c(=O)c2c1cccc2
• InChI: InChI=1S/C20H23N5O2/c1-3-4-9-16-15-12-25(11-10-17(15)22-21-16)20(27)18-13-7-5-6-8-14(13)19(26)24(2)23-18/h5-8H,3-4,9-12H2,1-2H3,(H,21,22)
• InChIKey: WXMMKXIKLORTHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-butyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2-methyl-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-{3-butyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2-methylphthalazin-1-one
• 别名: 4-[(3-butyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)carbonyl]-2-methylphthalazin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 14.451589
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1390157
• LogD (pH = 7.4): 2.139595
• Log P: 2.1396024
• 摩尔折射率: 104.3214 cm^3
• 极化性: 38.368736 Å^3
• 极化表面积: 81.66 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: 1
• Log P: 1.53
• LOG S: -3.17
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4