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

• ChemBase编号: 389527
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: n12c(nnc1CCN(Cc1c(nn(c1)CC)C)CC2)c1ccccc1
• Canonical SMILES: CCn1nc(c(c1)CN1CCc2n(CC1)c(nn2)c1ccccc1)C
• InChI: InChI=1S/C19H24N6/c1-3-24-14-17(15(2)22-24)13-23-10-9-18-20-21-19(25(18)12-11-23)16-7-5-4-6-8-16/h4-8,14H,3,9-13H2,1-2H3
• InChIKey: ZUAWTYGXRRUMSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.48697415
• LogD (pH = 7.4): 1.2601514
• Log P: 1.8633327
• 摩尔折射率: 122.6835 cm^3
• 极化性: 38.144035 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.55
• LOG S: -3.52
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 3