1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-4-(2-phenoxyethyl)-1,4-diazepan-5-one

• ChemBase编号: 603662
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CCC(=O)N(CC1)CCOc1ccccc1
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)N1CCC(=O)N(CC1)CCOc1ccccc1
• InChI: InChI=1S/C21H28N4O3/c1-3-7-17-16-19(23(2)22-17)21(27)25-11-10-20(26)24(12-13-25)14-15-28-18-8-5-4-6-9-18/h4-6,8-9,16H,3,7,10-15H2,1-2H3
• InChIKey: BZWMKUCZNURECA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-4-(2-phenoxyethyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-(2-methyl-5-propylpyrazole-3-carbonyl)-4-(2-phenoxyethyl)-1,4-diazepan-5-one
• 别名: 1-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-4-(2-phenoxyethyl)-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7234151
• LogD (pH = 7.4): 1.7235032
• Log P: 1.7235043
• 摩尔折射率: 118.5129 cm^3
• 极化性: 40.841026 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.22
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5