N-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-1-methyl-3-(pyridin-3-yl)-1H-pyrazol-5-amine

• ChemBase编号: 689479
• 分子式: C20H21FN4O
• 平均质量: 352.4053432
• 单一同位素质量: 352.16993953
• SMILES: n1n(c(cc1c1cnccc1)NCC1(c2ccc(cc2)F)COCC1)C
• Canonical SMILES: Fc1ccc(cc1)C1(COCC1)CNc1cc(nn1C)c1cccnc1
• InChI: InChI=1S/C20H21FN4O/c1-25-19(11-18(24-25)15-3-2-9-22-12-15)23-13-20(8-10-26-14-20)16-4-6-17(21)7-5-16/h2-7,9,11-12,23H,8,10,13-14H2,1H3
• InChIKey: NQZKZFUXTVYMTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-1-methyl-3-(pyridin-3-yl)-1H-pyrazol-5-amine
• IUPAC传统名: N-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-2-methyl-5-(pyridin-3-yl)pyrazol-3-amine
• 别名: N-{[3-(4-fluorophenyl)tetrahydro-3-furanyl]methyl}-1-methyl-3-(3-pyridinyl)-1H-pyrazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5461729
• LogD (pH = 7.4): 2.5659516
• Log P: 2.5662107
• 摩尔折射率: 110.2638 cm^3
• 极化性: 38.41607 Å^3
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.95
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 5