1-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-4-cyclopentyl-1,4-diazepane

• ChemBase编号: 710785
• 分子式: C16H25ClN4O
• 平均质量: 324.8489
• 单一同位素质量: 324.17168912
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N1CCN(C2CCCC2)CCC1
• Canonical SMILES: O=C(c1nn(c(c1Cl)C)C)N1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C16H25ClN4O/c1-12-14(17)15(18-19(12)2)16(22)21-9-5-8-20(10-11-21)13-6-3-4-7-13/h13H,3-11H2,1-2H3
• InChIKey: DBYMDHHASAWTOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-4-cyclopentyl-1,4-diazepane
• IUPAC传统名: 1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-4-cyclopentyl-1,4-diazepane
• 别名: 1-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-4-cyclopentyl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.79846084
• LogD (pH = 7.4): 0.9342785
• Log P: 2.1503358
• 摩尔折射率: 100.7444 cm^3
• 极化性: 33.922165 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: 3
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.18
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2