{[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl}[(5-methoxy-1H-indol-2-yl)methyl]amine

• ChemBase编号: 453048
• 分子式: C25H23FN4O2
• 平均质量: 430.4741232
• 单一同位素质量: 430.18050422
• SMILES: n1c(c(cn1c1cc(F)ccc1)CNCc1[nH]c2c(c1)cc(cc2)OC)c1oc(cc1)C
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)CNCc1cn(nc1c1ccc(o1)C)c1cccc(c1)F
• InChI: InChI=1S/C25H23FN4O2/c1-16-6-9-24(32-16)25-18(15-30(29-25)21-5-3-4-19(26)12-21)13-27-14-20-10-17-11-22(31-2)7-8-23(17)28-20/h3-12,15,27-28H,13-14H2,1-2H3
• InChIKey: SCKSIPFPCOLBSB-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}[(5-methoxy-1H-indol-2-yl)methyl]amine
• IUPAC传统名: {[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl}[(5-methoxy-1H-indol-2-yl)methyl]amine
• 别名: 1-[1-(3-fluorophenyl)-3-(5-methyl-2-furyl)-1H-pyrazol-4-yl]-N-[(5-methoxy-1H-indol-2-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 15.99466
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.799233
• LogD (pH = 7.4): 3.4554927
• Log P: 4.6385636
• 摩尔折射率: 122.2287 cm^3
• 极化性: 49.19282 Å^3
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.76
• LOG S: -6.88
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 6