{[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl}[3-(4-methyl-1,3-thiazol-5-yl)propyl]amine

• ChemBase编号: 497546
• 分子式: C22H23FN4OS
• 平均质量: 410.5076232
• 单一同位素质量: 410.1576606
• SMILES: n1c(c(cn1c1cc(F)ccc1)CNCCCc1c(ncs1)C)c1oc(cc1)C
• Canonical SMILES: Fc1cccc(c1)n1cc(c(n1)c1ccc(o1)C)CNCCCc1scnc1C
• InChI: InChI=1S/C22H23FN4OS/c1-15-8-9-20(28-15)22-17(12-24-10-4-7-21-16(2)25-14-29-21)13-27(26-22)19-6-3-5-18(23)11-19/h3,5-6,8-9,11,13-14,24H,4,7,10,12H2,1-2H3
• InChIKey: OFTZHQUUUHHKJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl}[3-(4-methyl-1,3-thiazol-5-yl)propyl]amine
• IUPAC传统名: {[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl}[3-(4-methyl-1,3-thiazol-5-yl)propyl]amine
• 别名: N-{[1-(3-fluorophenyl)-3-(5-methyl-2-furyl)-1H-pyrazol-4-yl]methyl}-3-(4-methyl-1,3-thiazol-5-yl)-1-propanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2436895
• LogD (pH = 7.4): 2.2493458
• Log P: 4.4333043
• 摩尔折射率: 113.8955 cm^3
• 极化性: 44.57929 Å^3
• 极化表面积: 55.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.86
• LOG S: -6.83
• 极化表面积: 55.88 Å^2
• 可自由旋转的化学键: 8