1-{3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-2-(trimethyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 520235
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1(nc(c(c1C)C)C)CC(=O)N1CCc2n(c(nn2)c2ccccc2)CC1
• Canonical SMILES: O=C(N1CCn2c(CC1)nnc2c1ccccc1)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C20H24N6O/c1-14-15(2)23-26(16(14)3)13-19(27)24-10-9-18-21-22-20(25(18)12-11-24)17-7-5-4-6-8-17/h4-8H,9-13H2,1-3H3
• InChIKey: YBVICJAALANTER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-2-(trimethyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-2-(trimethylpyrazol-1-yl)ethanone
• 别名: 3-phenyl-7-[(3,4,5-trimethyl-1H-pyrazol-1-yl)acetyl]-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): 1.3941108
• LogD (pH = 7.4): 1.3964734
• Log P: 1.3965036
• 摩尔折射率: 127.2833 cm^3
• 极化性: 39.748425 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: 2.6
• LOG S: -4.08
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 3