{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[2-methyl-1-(pyrrolidin-1-yl)propan-2-yl]amine

• ChemBase编号: 718244
• 分子式: C18H25FN4
• 平均质量: 316.4163032
• 单一同位素质量: 316.20632504
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNC(CN1CCCC1)(C)C
• Canonical SMILES: CC(CN1CCCC1)(NCc1c[nH]nc1c1ccc(cc1)F)C
• InChI: InChI=1S/C18H25FN4/c1-18(2,13-23-9-3-4-10-23)20-11-15-12-21-22-17(15)14-5-7-16(19)8-6-14/h5-8,12,20H,3-4,9-11,13H2,1-2H3,(H,21,22)
• InChIKey: KNOHQLRVGNHWPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[2-methyl-1-(pyrrolidin-1-yl)propan-2-yl]amine
• IUPAC传统名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[2-methyl-1-(pyrrolidin-1-yl)propan-2-yl]amine
• 别名: (1,1-dimethyl-2-pyrrolidin-1-ylethyl){[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amine

理论计算性质

JChem

• Acid pKa: 14.503424
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6436474
• LogD (pH = 7.4): 0.78897434
• Log P: 3.1331499
• 摩尔折射率: 92.5911 cm^3
• 极化性: 36.640106 Å^3
• 极化表面积: 43.95 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: 2
• Log P: 3.33
• LOG S: -3.34
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 6