1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane

• ChemBase编号: 694988
• 分子式: C17H25ClN4S
• 平均质量: 352.9252
• 单一同位素质量: 352.1488455
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CCN(Cc2sccc2)CCC1
• Canonical SMILES: CCc1nn(c(c1CN1CCCN(CC1)Cc1cccs1)Cl)C
• InChI: InChI=1S/C17H25ClN4S/c1-3-16-15(17(18)20(2)19-16)13-22-8-5-7-21(9-10-22)12-14-6-4-11-23-14/h4,6,11H,3,5,7-10,12-13H2,1-2H3
• InChIKey: LJNNUVZTTZVAHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane
• 别名: 1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(2-thienylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.059409346
• LogD (pH = 7.4): 1.6287484
• Log P: 3.0378978
• 摩尔折射率: 109.9464 cm^3
• 极化性: 37.862976 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.04
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5