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

• ChemBase编号: 416803
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: n1[nH]c(c(c1CCC(=O)NCC1CN(Cc2c(C)cccc2)CC1)C)C
• Canonical SMILES: O=C(CCc1n[nH]c(c1C)C)NCC1CCN(C1)Cc1ccccc1C
• InChI: InChI=1S/C21H30N4O/c1-15-6-4-5-7-19(15)14-25-11-10-18(13-25)12-22-21(26)9-8-20-16(2)17(3)23-24-20/h4-7,18H,8-14H2,1-3H3,(H,22,26)(H,23,24)
• InChIKey: FIKAPYRJEANCBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.528202
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.65151024
• LogD (pH = 7.4): 0.75428283
• Log P: 2.6856682
• 摩尔折射率: 107.3631 cm^3
• 极化性: 40.60261 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: 2.42
• LOG S: -3.85
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7