N-[(1-methylpyrrolidin-3-yl)methyl]-5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 671150
• 分子式: C18H21F3N4O2
• 平均质量: 382.3801496
• 单一同位素质量: 382.16166059
• SMILES: c1(n[nH]c(c1)COc1cc(C(F)(F)F)ccc1)C(=O)NCC1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)CNC(=O)c1n[nH]c(c1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H21F3N4O2/c1-25-6-5-12(10-25)9-22-17(26)16-8-14(23-24-16)11-27-15-4-2-3-13(7-15)18(19,20)21/h2-4,7-8,12H,5-6,9-11H2,1H3,(H,22,26)(H,23,24)
• InChIKey: WDUBXODHBIMANW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpyrrolidin-3-yl)methyl]-5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(1-methylpyrrolidin-3-yl)methyl]-5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazole-3-carboxamide
• 别名: N-[(1-methylpyrrolidin-3-yl)methyl]-5-{[3-(trifluoromethyl)phenoxy]methyl}-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.143145
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.98964965
• LogD (pH = 7.4): 0.6245243
• Log P: 1.7575774
• 摩尔折射率: 95.8448 cm^3
• 极化性: 35.07204 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 1.49
• LOG S: -3.26
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7