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

• ChemBase编号: 748214
• 分子式: C17H21ClN4O
• 平均质量: 332.82784
• 单一同位素质量: 332.14038899
• SMILES: c1(c(cn(n1)C)Cl)C(=O)N1CCN(c2c(C)cccc2)CCC1
• Canonical SMILES: Cn1cc(c(n1)C(=O)N1CCCN(CC1)c1ccccc1C)Cl
• InChI: InChI=1S/C17H21ClN4O/c1-13-6-3-4-7-15(13)21-8-5-9-22(11-10-21)17(23)16-14(18)12-20(2)19-16/h3-4,6-7,12H,5,8-11H2,1-2H3
• InChIKey: VKGJWKOQZCHIDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-4-(2-methylphenyl)-1,4-diazepane
• IUPAC传统名: 1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-(2-methylphenyl)-1,4-diazepane
• 别名: 1-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-4-(2-methylphenyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.873938
• LogD (pH = 7.4): 2.998766
• Log P: 3.0006142
• 摩尔折射率: 104.7212 cm^3
• 极化性: 34.64612 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.75
• LOG S: -3.12
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2