2-methyl-1-{2-[3-methyl-5-oxo-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetyl}-1,4-diazepan-5-one

• ChemBase编号: 615600
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n1(c(=O)n(nc1C)CC(=O)N1CCC(=O)NCC1C)CCc1ccccc1
• Canonical SMILES: O=C1NCC(N(CC1)C(=O)Cn1nc(n(c1=O)CCc1ccccc1)C)C
• InChI: InChI=1S/C19H25N5O3/c1-14-12-20-17(25)9-11-22(14)18(26)13-24-19(27)23(15(2)21-24)10-8-16-6-4-3-5-7-16/h3-7,14H,8-13H2,1-2H3,(H,20,25)
• InChIKey: LIQBOIHJKZVJGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{2-[3-methyl-5-oxo-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetyl}-1,4-diazepan-5-one
• IUPAC传统名: 2-methyl-1-{2-[3-methyl-5-oxo-4-(2-phenylethyl)-1,2,4-triazol-1-yl]acetyl}-1,4-diazepan-5-one
• 别名: 2-methyl-1-{[3-methyl-5-oxo-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetyl}-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.163897
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3958004
• LogD (pH = 7.4): 0.39580038
• Log P: 0.39580044
• 摩尔折射率: 99.9795 cm^3
• 极化性: 38.340523 Å^3
• 极化表面积: 85.32 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: 1
• Log P: -1.44
• LOG S: -1.99
• 极化表面积: 89.23 Å^2
• 可自由旋转的化学键: 5