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

• ChemBase编号: 636637
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCC1CN(c2c(C)cccc2)CC1
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCC1CCN(C1)c1ccccc1C
• InChI: InChI=1S/C19H26N4O/c1-3-6-16-11-17(22-21-16)19(24)20-12-15-9-10-23(13-15)18-8-5-4-7-14(18)2/h4-5,7-8,11,15H,3,6,9-10,12-13H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: WIPLJSHBVYSRQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.79827
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8159392
• LogD (pH = 7.4): 3.0318518
• Log P: 3.0371585
• 摩尔折射率: 98.5264 cm^3
• 极化性: 36.397854 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.33
• LOG S: -3.57
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6