4-[3-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1,2-dihydrophthalazin-1-one

• ChemBase编号: 793743
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)c2n[nH]c(=O)c3c2cccc3)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)c1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C19H22N6O3/c1-3-25-16(22-23(2)19(25)28)12-7-6-10-24(11-12)18(27)15-13-8-4-5-9-14(13)17(26)21-20-15/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3,(H,21,26)
• InChIKey: UVDGLFMIHNYLCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-[3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2H-phthalazin-1-one
• 别名: 4-{[3-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]carbonyl}phthalazin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 10.809575
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1317014
• LogD (pH = 7.4): 1.1315534
• Log P: 1.1317033
• 摩尔折射率: 102.6986 cm^3
• 极化性: 38.14154 Å^3
• 极化表面积: 97.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.29
• LOG S: -2.2
• 极化表面积: 105.88 Å^2
• 可自由旋转的化学键: 3