1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-4-(2-methylphenyl)-1,4-diazepane

• ChemBase编号: 630675
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CCN(c2c(C)cccc2)CCC1
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C20H28N4O/c1-4-8-17-15-19(22(3)21-17)20(25)24-12-7-11-23(13-14-24)18-10-6-5-9-16(18)2/h5-6,9-10,15H,4,7-8,11-14H2,1-3H3
• InChIKey: VYDITUBSZSHIFZ-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-methylphenyl)-1,4-diazepane
• IUPAC传统名: 1-(2-methyl-5-propylpyrazole-3-carbonyl)-4-(2-methylphenyl)-1,4-diazepane
• 别名: 1-(2-methylphenyl)-4-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0804272
• LogD (pH = 7.4): 3.2053456
• Log P: 3.207195
• 摩尔折射率: 113.9853 cm^3
• 极化性: 38.158676 Å^3
• 极化表面积: 41.37 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: 2
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.24
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4