N-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-1-methyl-1H-indazol-3-amine

• ChemBase编号: 778474
• 分子式: C19H20FN3O
• 平均质量: 325.3800032
• 单一同位素质量: 325.1590405
• SMILES: n1c(c2c(n1C)cccc2)NCC1(c2ccc(cc2)F)COCC1
• Canonical SMILES: Fc1ccc(cc1)C1(COCC1)CNc1nn(c2c1cccc2)C
• InChI: InChI=1S/C19H20FN3O/c1-23-17-5-3-2-4-16(17)18(22-23)21-12-19(10-11-24-13-19)14-6-8-15(20)9-7-14/h2-9H,10-13H2,1H3,(H,21,22)
• InChIKey: XRWQHJSHRQIQQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-1-methyl-1H-indazol-3-amine
• IUPAC传统名: N-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-1-methylindazol-3-amine
• 别名: N-{[3-(4-fluorophenyl)tetrahydro-3-furanyl]methyl}-1-methyl-1H-indazol-3-amine

理论计算性质

JChem

• Acid pKa: 18.590723
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.274209
• LogD (pH = 7.4): 3.2748437
• Log P: 3.2748518
• 摩尔折射率: 105.0444 cm^3
• 极化性: 35.862736 Å^3
• 极化表面积: 39.08 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: 1
• Log P: 3.14
• LOG S: -4.25
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 4