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

• ChemBase编号: 421522
• 分子式: C21H29FN4O
• 平均质量: 372.4795632
• 单一同位素质量: 372.23253979
• SMILES: n1n(c(c(c1C)CCC(=O)NCC(c1c(F)cccc1)N1CCCC1)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCC(c1ccccc1F)N1CCCC1
• InChI: InChI=1S/C21H29FN4O/c1-15-17(16(2)25(3)24-15)10-11-21(27)23-14-20(26-12-6-7-13-26)18-8-4-5-9-19(18)22/h4-5,8-9,20H,6-7,10-14H2,1-3H3,(H,23,27)
• InChIKey: LZEIKPKHADVRJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.109045
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.44631717
• LogD (pH = 7.4): 2.13925
• Log P: 2.5824718
• 摩尔折射率: 117.3894 cm^3
• 极化性: 40.24608 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: 2.1
• LOG S: -3.71
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7