1-methyl-N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 669923
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCC1CN(Cc2c(C)cccc2)CC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCC1CCN(C1)Cc1ccccc1C)C)C
• InChI: InChI=1S/C22H32N4O/c1-16(2)11-20-12-21(25(4)24-20)22(27)23-13-18-9-10-26(14-18)15-19-8-6-5-7-17(19)3/h5-8,12,16,18H,9-11,13-15H2,1-4H3,(H,23,27)
• InChIKey: FXFCDHHNJNNMLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: 3-isobutyl-1-methyl-N-{[1-(2-methylbenzyl)-3-pyrrolidinyl]methyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.438543
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.052671246
• LogD (pH = 7.4): 1.3593363
• Log P: 3.2812066
• 摩尔折射率: 122.4051 cm^3
• 极化性: 42.23038 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: 2.8
• LOG S: -4.28
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7