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

• ChemBase编号: 720402
• 分子式: C13H21ClN4O2
• 平均质量: 300.78444
• 单一同位素质量: 300.13530361
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1CCN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C13H21ClN4O2/c1-10-13(14)11(16-15-10)8-17-4-3-5-18(7-6-17)12(19)9-20-2/h3-9H2,1-2H3,(H,15,16)
• InChIKey: KAAUTZJAQGJAKA-UHFFFAOYSA-N

名称和登记号

名称

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

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): -0.723277
• LogD (pH = 7.4): -0.17994994
• Log P: -0.16590534
• 摩尔折射率: 79.202 cm^3
• 极化性: 30.134764 Å^3
• 极化表面积: 61.46 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: 0.84
• LOG S: -2.11
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4