3-(4-fluorophenyl)-4-{[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}-1H-pyrazole

• ChemBase编号: 692689
• 分子式: C24H25FN6
• 平均质量: 416.4939032
• 单一同位素质量: 416.21247305
• SMILES: n12c(nnc1CCc1ccccc1)CCN(Cc1c(n[nH]c1)c1ccc(cc1)F)CC2
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN1CCc2n(CC1)c(nn2)CCc1ccccc1
• InChI: InChI=1S/C24H25FN6/c25-21-9-7-19(8-10-21)24-20(16-26-29-24)17-30-13-12-23-28-27-22(31(23)15-14-30)11-6-18-4-2-1-3-5-18/h1-5,7-10,16H,6,11-15,17H2,(H,26,29)
• InChIKey: JAEPAIDBJQQWQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-4-{[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}-1H-pyrazole
• IUPAC传统名: 3-(4-fluorophenyl)-4-{[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}-1H-pyrazole
• 别名: 7-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(2-phenylethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• Acid pKa: 14.501376
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4902998
• LogD (pH = 7.4): 3.2308238
• Log P: 3.804459
• 摩尔折射率: 121.77 cm^3
• 极化性: 46.228073 Å^3
• 极化表面积: 62.63 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: 1
• Log P: 2.89
• LOG S: -4.76
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6