N-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}-1,2,3,4-tetrahydronaphthalen-1-amine

• ChemBase编号: 437744
• 分子式: C20H19F2N3
• 平均质量: 339.3817664
• 单一同位素质量: 339.15470406
• SMILES: c1(c(c[nH]n1)CNC1c2c(CCC1)cccc2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1n[nH]cc1CNC1CCCc2c1cccc2
• InChI: InChI=1S/C20H19F2N3/c21-15-8-9-17(18(22)10-15)20-14(12-24-25-20)11-23-19-7-3-5-13-4-1-2-6-16(13)19/h1-2,4,6,8-10,12,19,23H,3,5,7,11H2,(H,24,25)
• InChIKey: PIYOSABKNNLPKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}-1,2,3,4-tetrahydronaphthalen-1-amine
• IUPAC传统名: N-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}-1,2,3,4-tetrahydronaphthalen-1-amine
• 别名: N-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}-1,2,3,4-tetrahydro-1-naphthalenamine

理论计算性质

JChem

• Acid pKa: 14.182423
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.7489699
• LogD (pH = 7.4): 3.0527132
• Log P: 4.867524
• 摩尔折射率: 94.9848 cm^3
• 极化性: 36.90172 Å^3
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.88
• LOG S: -4.14
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 4