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

• ChemBase编号: 584536
• 分子式: C17H21ClN4O
• 平均质量: 332.82784
• 单一同位素质量: 332.14038899
• SMILES: c1(n(nc(c1Cl)C)C)C(=O)N1CCN(c2ccccc2)CCC1
• Canonical SMILES: O=C(c1n(C)nc(c1Cl)C)N1CCCN(CC1)c1ccccc1
• InChI: InChI=1S/C17H21ClN4O/c1-13-15(18)16(20(2)19-13)17(23)22-10-6-9-21(11-12-22)14-7-4-3-5-8-14/h3-5,7-8H,6,9-12H2,1-2H3
• InChIKey: FMHBVBAMMFOHDT-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-phenyl-1,4-diazepane
• IUPAC传统名: 1-(4-chloro-2,5-dimethylpyrazole-3-carbonyl)-4-phenyl-1,4-diazepane
• 别名: 1-[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-4-phenyl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.069293
• LogD (pH = 7.4): 2.1515574
• Log P: 2.1527138
• 摩尔折射率: 104.521 cm^3
• 极化性: 34.645447 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