N-({1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-3-methylbut-2-enamide

• ChemBase编号: 772476
• 分子式: C16H25ClN4O
• 平均质量: 324.8489
• 单一同位素质量: 324.17168912
• SMILES: c1(c(n(nc1C)C)Cl)CN1CC(CNC(=O)C=C(C)C)CC1
• Canonical SMILES: CC(=CC(=O)NCC1CCN(C1)Cc1c(C)nn(c1Cl)C)C
• InChI: InChI=1S/C16H25ClN4O/c1-11(2)7-15(22)18-8-13-5-6-21(9-13)10-14-12(3)19-20(4)16(14)17/h7,13H,5-6,8-10H2,1-4H3,(H,18,22)
• InChIKey: WSQRONDAFQDINW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-3-methylbut-2-enamide
• IUPAC传统名: N-({1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-3-methylbut-2-enamide
• 别名: N-({1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-3-methylbut-2-enamide

理论计算性质

JChem

• Acid pKa: 15.084474
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9194979
• LogD (pH = 7.4): 0.7873407
• Log P: 1.2668307
• 摩尔折射率: 102.4485 cm^3
• 极化性: 34.592102 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 1.56
• LOG S: -2.9
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5