3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}propanamide

• ChemBase编号: 415985
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(c([nH]nc1C)C)CCC(=O)NCCN1CC(c2c(C)cccc2)CC1
• Canonical SMILES: O=C(CCc1c(C)n[nH]c1C)NCCN1CCC(C1)c1ccccc1C
• InChI: InChI=1S/C21H30N4O/c1-15-6-4-5-7-19(15)18-10-12-25(14-18)13-11-22-21(26)9-8-20-16(2)23-24-17(20)3/h4-7,18H,8-14H2,1-3H3,(H,22,26)(H,23,24)
• InChIKey: YTYNASVOBYYGQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}propanamide
• IUPAC传统名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}propanamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.119543
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.42403385
• LogD (pH = 7.4): 1.3071604
• Log P: 2.544052
• 摩尔折射率: 107.282 cm^3
• 极化性: 40.52304 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.51
• LOG S: -3.93
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7