{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}({[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 326783
• 分子式: C22H22FN5O
• 平均质量: 391.4413832
• 单一同位素质量: 391.18083857
• SMILES: n1c(c(cn1c1cc(F)ccc1)CNCc1n[nH]c2c1CCC2)c1oc(cc1)C
• Canonical SMILES: Fc1cccc(c1)n1cc(c(n1)c1ccc(o1)C)CNCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C22H22FN5O/c1-14-8-9-21(29-14)22-15(13-28(27-22)17-5-2-4-16(23)10-17)11-24-12-20-18-6-3-7-19(18)25-26-20/h2,4-5,8-10,13,24H,3,6-7,11-12H2,1H3,(H,25,26)
• InChIKey: QIVUFSQHAKIJKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}({[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}({[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl})amine
• 别名: 1-[1-(3-fluorophenyl)-3-(5-methyl-2-furyl)-1H-pyrazol-4-yl]-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 15.418373
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7926477
• LogD (pH = 7.4): 3.4753807
• Log P: 3.934907
• 摩尔折射率: 110.8794 cm^3
• 极化性: 42.89067 Å^3
• 极化表面积: 71.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.4
• LOG S: -6.39
• 极化表面积: 71.67 Å^2
• 可自由旋转的化学键: 6