N-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-[(trimethyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

• ChemBase编号: 828142
• 分子式: C21H26FN5O
• 平均质量: 383.4624432
• 单一同位素质量: 383.2121387
• SMILES: c1(c(n(nc1C)C)C)CN(C1CC1)Cc1c(c2c(cc(cc2)OC)F)n[nH]c1
• Canonical SMILES: COc1ccc(c(c1)F)c1n[nH]cc1CN(C1CC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H26FN5O/c1-13-19(14(2)26(3)25-13)12-27(16-5-6-16)11-15-10-23-24-21(15)18-8-7-17(28-4)9-20(18)22/h7-10,16H,5-6,11-12H2,1-4H3,(H,23,24)
• InChIKey: QQOGTTOGONDYFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.207886
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7104859
• LogD (pH = 7.4): 2.4758053
• Log P: 3.1857622
• 摩尔折射率: 120.2003 cm^3
• 极化性: 41.940308 Å^3
• 极化表面积: 58.97 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: 5
• 质子供体: 1
• Log P: 2.8
• LOG S: -3.56
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 6