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

• ChemBase编号: 411103
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: n1n(c(c(c1C)CCC(=O)NCC1CN(Cc2c(C)cccc2)CC1)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCC1CCN(C1)Cc1ccccc1C
• InChI: InChI=1S/C22H32N4O/c1-16-7-5-6-8-20(16)15-26-12-11-19(14-26)13-23-22(27)10-9-21-17(2)24-25(4)18(21)3/h5-8,19H,9-15H2,1-4H3,(H,23,27)
• InChIKey: DSLKIXFLRZTVKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.9523535
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7860827
• LogD (pH = 7.4): 0.6219629
• Log P: 2.5533772
• 摩尔折射率: 122.5532 cm^3
• 极化性: 42.36149 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 2.27
• LOG S: -3.83
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7