3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(2-fluoro-4-methylphenyl)pyrrolidine-1-carboxamide

• ChemBase编号: 660456
• 分子式: C17H21FN4O
• 平均质量: 316.3732432
• 单一同位素质量: 316.16993953
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)Nc2c(cc(cc2)C)F)CC1
• Canonical SMILES: Cc1ccc(c(c1)F)NC(=O)N1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C17H21FN4O/c1-11-4-5-16(15(18)8-11)19-17(23)21-7-6-14(10-21)22-13(3)9-12(2)20-22/h4-5,8-9,14H,6-7,10H2,1-3H3,(H,19,23)
• InChIKey: JTYZHRAPZHYBRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(2-fluoro-4-methylphenyl)pyrrolidine-1-carboxamide
• IUPAC传统名: 3-(3,5-dimethylpyrazol-1-yl)-N-(2-fluoro-4-methylphenyl)pyrrolidine-1-carboxamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(2-fluoro-4-methylphenyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.554403
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4868314
• LogD (pH = 7.4): 2.4895365
• Log P: 2.4896004
• 摩尔折射率: 99.9489 cm^3
• 极化性: 32.51396 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.47
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 2