4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-1-phenyl-3-propyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 616444
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1(c(=O)n(nc1CCC)c1ccccc1)CC(=O)N1CCN(CCC1)C
• Canonical SMILES: CCCc1nn(c(=O)n1CC(=O)N1CCCN(CC1)C)c1ccccc1
• InChI: InChI=1S/C19H27N5O2/c1-3-8-17-20-24(16-9-5-4-6-10-16)19(26)23(17)15-18(25)22-12-7-11-21(2)13-14-22/h4-6,9-10H,3,7-8,11-15H2,1-2H3
• InChIKey: RNHUNPIUGWQYEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-1-phenyl-3-propyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-2-phenyl-5-propyl-1,2,4-triazol-3-one
• 别名: 4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-2-phenyl-5-propyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 16.175667
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7687652
• LogD (pH = 7.4): 0.9973138
• Log P: 1.7160288
• 摩尔折射率: 100.5802 cm^3
• 极化性: 38.602764 Å^3
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.58
• LOG S: -4.01
• 极化表面积: 63.37 Å^2
• 可自由旋转的化学键: 5