3-(1-methyl-1H-pyrazol-4-yl)-1-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one

• ChemBase编号: 323096
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n12c(nnc1CCc1ccccc1)CCN(C(=O)CCc1cn(nc1)C)CC2
• Canonical SMILES: Cn1ncc(c1)CCC(=O)N1CCn2c(CC1)nnc2CCc1ccccc1
• InChI: InChI=1S/C21H26N6O/c1-25-16-18(15-22-25)8-10-21(28)26-12-11-20-24-23-19(27(20)14-13-26)9-7-17-5-3-2-4-6-17/h2-6,15-16H,7-14H2,1H3
• InChIKey: DZEIYNWPWMVCGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrazol-4-yl)-1-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one
• IUPAC传统名: 3-(1-methylpyrazol-4-yl)-1-[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one
• 别名: 7-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-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

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5330526
• LogD (pH = 7.4): 1.5336794
• Log P: 1.5336874
• 摩尔折射率: 120.9869 cm^3
• 极化性: 40.91971 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: 1.3
• LOG S: -3.07
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6