3-(4-methoxyphenyl)-5-{3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-1H-pyrazole

• ChemBase编号: 513949
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)N1CCc2n(c(nn2)C)CC1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCn2c(CC1)nnc2C
• InChI: InChI=1S/C18H20N6O2/c1-12-19-22-17-7-8-23(9-10-24(12)17)18(25)16-11-15(20-21-16)13-3-5-14(26-2)6-4-13/h3-6,11H,7-10H2,1-2H3,(H,20,21)
• InChIKey: VWLDHDRERMFZEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-5-{3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-1H-pyrazole
• IUPAC传统名: 3-(4-methoxyphenyl)-5-{3-methyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-1H-pyrazole
• 别名: 7-{[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]carbonyl}-3-methyl-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: 9.429176
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.50102794
• LogD (pH = 7.4): 0.49782285
• Log P: 0.50177425
• 摩尔折射率: 98.9005 cm^3
• 极化性: 37.373753 Å^3
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.73
• LOG S: -2.46
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 3