{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}({[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 673722
• 分子式: C24H26FN5O
• 平均质量: 419.4945432
• 单一同位素质量: 419.2121387
• SMILES: n1c(c(cn1c1cc(F)ccc1)CNCc1n[nH]c2c1CCCCC2)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1nn(cc1CNCc1n[nH]c2c1CCCCC2)c1cccc(c1)F
• InChI: InChI=1S/C24H26FN5O/c1-16-10-11-23(31-16)24-17(15-30(29-24)19-7-5-6-18(25)12-19)13-26-14-22-20-8-3-2-4-9-21(20)27-28-22/h5-7,10-12,15,26H,2-4,8-9,13-14H2,1H3,(H,27,28)
• InChIKey: JADMDTTZEHLKFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1H,4H,5H,6H,7H,8H-cyclohepta[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,7H,8H-cyclohepta[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-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 15.423738
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6815667
• LogD (pH = 7.4): 4.3643622
• Log P: 4.824044
• 摩尔折射率: 120.0814 cm^3
• 极化性: 46.576077 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: 4.52
• LOG S: -6.92
• 极化表面积: 71.67 Å^2
• 可自由旋转的化学键: 6