{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]amine

• ChemBase编号: 328155
• 分子式: C22H25FN4O
• 平均质量: 380.4585032
• 单一同位素质量: 380.20123966
• SMILES: c1(c2c(cc(cc2)OC)F)c(c[nH]n1)CNCC1N(Cc2c(C1)cccc2)C
• Canonical SMILES: COc1ccc(c(c1)F)c1n[nH]cc1CNCC1Cc2ccccc2CN1C
• InChI: InChI=1S/C22H25FN4O/c1-27-14-16-6-4-3-5-15(16)9-18(27)13-24-11-17-12-25-26-22(17)20-8-7-19(28-2)10-21(20)23/h3-8,10,12,18,24H,9,11,13-14H2,1-2H3,(H,25,26)
• InChIKey: DFBHQXNFPWGJPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]amine
• IUPAC传统名: {[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]amine
• 别名: 1-[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.210325
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.13060154
• LogD (pH = 7.4): 1.6416115
• Log P: 3.6966581
• 摩尔折射率: 110.0487 cm^3
• 极化性: 43.148624 Å^3
• 极化表面积: 53.18 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: 4
• 质子供体: 2
• Log P: 4.06
• LOG S: -2.83
• 极化表面积: 53.18 Å^2
• 可自由旋转的化学键: 5