N-(4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}phenyl)acetamide

• ChemBase编号: 516711
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1(nc(cc1C)C)C1CN(CC1)Cc1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C18H24N4O/c1-13-10-14(2)22(20-13)18-8-9-21(12-18)11-16-4-6-17(7-5-16)19-15(3)23/h4-7,10,18H,8-9,11-12H2,1-3H3,(H,19,23)
• InChIKey: KCIOCOMNGLAVFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.355079
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2214221
• LogD (pH = 7.4): 0.5294583
• Log P: 1.6610672
• 摩尔折射率: 104.7639 cm^3
• 极化性: 35.054596 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 1.65
• LOG S: -2.89
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4