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

• ChemBase编号: 417163
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: n1n(c(c(c1C)CCC(=O)NCC1CN(c2c(F)cccc2)CC1)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCC1CCN(C1)c1ccccc1F
• InChI: InChI=1S/C20H27FN4O/c1-14-17(15(2)24(3)23-14)8-9-20(26)22-12-16-10-11-25(13-16)19-7-5-4-6-18(19)21/h4-7,16H,8-13H2,1-3H3,(H,22,26)
• InChIKey: AFHJQHCECFMUJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.185566
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3467634
• LogD (pH = 7.4): 2.3492727
• Log P: 2.349305
• 摩尔折射率: 113.6143 cm^3
• 极化性: 38.03344 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: 2
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.71
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6