2-{4-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-1,4-diazepan-1-yl}-N,N-dimethylacetamide

• ChemBase编号: 669577
• 分子式: C14H24ClN5O
• 平均质量: 313.82626
• 单一同位素质量: 313.16693809
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1CCN(CC(=O)N(C)C)CCC1
• Canonical SMILES: O=C(N(C)C)CN1CCCN(CC1)Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C14H24ClN5O/c1-11-14(15)12(17-16-11)9-19-5-4-6-20(8-7-19)10-13(21)18(2)3/h4-10H2,1-3H3,(H,16,17)
• InChIKey: APWVWMYMEOAUPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-1,4-diazepan-1-yl}-N,N-dimethylacetamide
• IUPAC传统名: 2-{4-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]-1,4-diazepan-1-yl}-N,N-dimethylacetamide
• 别名: 2-{4-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-1,4-diazepan-1-yl}-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 13.743339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2758377
• LogD (pH = 7.4): -0.5708602
• Log P: -0.100285314
• 摩尔折射率: 86.1776 cm^3
• 极化性: 32.7712 Å^3
• 极化表面积: 55.47 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: 1
• Log P: 0.52
• LOG S: -1.93
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 4