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

• ChemBase编号: 390858
• 分子式: C16H23ClN6
• 平均质量: 334.84702
• 单一同位素质量: 334.16727245
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CCN(c2ncccn2)CCC1
• Canonical SMILES: CCc1nn(c(c1CN1CCCN(CC1)c1ncccn1)Cl)C
• InChI: InChI=1S/C16H23ClN6/c1-3-14-13(15(17)21(2)20-14)12-22-8-5-9-23(11-10-22)16-18-6-4-7-19-16/h4,6-7H,3,5,8-12H2,1-2H3
• InChIKey: TXGNRHPWUHIIGW-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-(pyrimidin-2-yl)-1,4-diazepane
• IUPAC传统名: 1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(pyrimidin-2-yl)-1,4-diazepane
• 别名: 1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.23225945
• LogD (pH = 7.4): 1.7856393
• Log P: 2.0469391
• 摩尔折射率: 105.5527 cm^3
• 极化性: 35.207363 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.67
• LOG S: -2.91
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4