1-{4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-1-yl}-2-methoxyethan-1-one

• ChemBase编号: 643495
• 分子式: C15H25ClN4O2
• 平均质量: 328.8376
• 单一同位素质量: 328.16660374
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CCN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)Cc1c(CC)nn(c1Cl)C
• InChI: InChI=1S/C15H25ClN4O2/c1-4-13-12(15(16)18(2)17-13)10-19-6-5-7-20(9-8-19)14(21)11-22-3/h4-11H2,1-3H3
• InChIKey: DRODEVMWXIMTSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-1-yl}-2-methoxyethan-1-one
• IUPAC传统名: 1-{4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl}-2-methoxyethanone
• 别名: 1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(methoxyacetyl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 19.82484
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.72818184
• LogD (pH = 7.4): 0.3816579
• Log P: 0.4533161
• 摩尔折射率: 99.1685 cm^3
• 极化性: 33.720818 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 1.17
• LOG S: -2.6
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5