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

• ChemBase编号: 314445
• 分子式: C20H27ClN4O
• 平均质量: 374.90758
• 单一同位素质量: 374.18733918
• SMILES: c1(n(nc(c1Cl)C)C)C(=O)N1CCN(CCC1)CCCc1ccccc1
• Canonical SMILES: Cc1nn(c(c1Cl)C(=O)N1CCCN(CC1)CCCc1ccccc1)C
• InChI: InChI=1S/C20H27ClN4O/c1-16-18(21)19(23(2)22-16)20(26)25-13-7-12-24(14-15-25)11-6-10-17-8-4-3-5-9-17/h3-5,8-9H,6-7,10-15H2,1-2H3
• InChIKey: KFBDPBUHPFWBKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-1,3-dimethyl-1H-pyrazole-5-carbonyl)-4-(3-phenylpropyl)-1,4-diazepane
• IUPAC传统名: 1-(4-chloro-2,5-dimethylpyrazole-3-carbonyl)-4-(3-phenylpropyl)-1,4-diazepane
• 别名: 1-[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-4-(3-phenylpropyl)-1,4-diazepane

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 0.014050682
• LogD (pH = 7.4): 1.7865212
• Log P: 2.7192965
• 摩尔折射率: 117.9911 cm^3
• 极化性: 40.463963 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3

Provided by Chembridge

• 质子供体: 0
• Log P: 2.9
• LOG S: -4.41
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3