N-({1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)cyclobutanecarboxamide

• ChemBase编号: 617492
• 分子式: C17H27ClN4O
• 平均质量: 338.87548
• 单一同位素质量: 338.18733918
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CC(CNC(=O)C2CCC2)CC1
• Canonical SMILES: CCc1nn(c(c1CN1CCC(C1)CNC(=O)C1CCC1)Cl)C
• InChI: InChI=1S/C17H27ClN4O/c1-3-15-14(16(18)21(2)20-15)11-22-8-7-12(10-22)9-19-17(23)13-5-4-6-13/h12-13H,3-11H2,1-2H3,(H,19,23)
• InChIKey: GZHTZLFEUAFVBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)cyclobutanecarboxamide
• IUPAC传统名: N-({1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)cyclobutanecarboxamide
• 别名: N-({1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.014359
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4291672
• LogD (pH = 7.4): 1.291093
• Log P: 1.8054421
• 摩尔折射率: 104.4724 cm^3
• 极化性: 35.951664 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.02
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6