1-ethyl-N-({1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl}methyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 504935
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: c1(cn(nc1)CC)C(=O)NCC1CN(Cc2c(F)cccc2)CC1
• Canonical SMILES: CCn1ncc(c1)C(=O)NCC1CCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C18H23FN4O/c1-2-23-13-16(10-21-23)18(24)20-9-14-7-8-22(11-14)12-15-5-3-4-6-17(15)19/h3-6,10,13-14H,2,7-9,11-12H2,1H3,(H,20,24)
• InChIKey: WAAFINWPKSVKIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-({1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl}methyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-ethyl-N-({1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl}methyl)pyrazole-4-carboxamide
• 别名: 1-ethyl-N-{[1-(2-fluorobenzyl)pyrrolidin-3-yl]methyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.421334
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.77822924
• LogD (pH = 7.4): 0.99390197
• Log P: 1.7838001
• 摩尔折射率: 104.0834 cm^3
• 极化性: 34.683937 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.04
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6