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

• ChemBase编号: 643939
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: n12c(nnc1CCN(C(=O)CCc1c(n(nc1C)C)C)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1CCn2c(CC1)nnc2Cc1ccccc1)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C22H28N6O/c1-16-19(17(2)26(3)25-16)9-10-22(29)27-12-11-20-23-24-21(28(20)14-13-27)15-18-7-5-4-6-8-18/h4-8H,9-15H2,1-3H3
• InChIKey: NDGKSQTZMYBTLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-benzyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-{3-benzyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: 3-benzyl-7-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-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): 1.4172139
• LogD (pH = 7.4): 1.4200144
• Log P: 1.4200501
• 摩尔折射率: 126.1271 cm^3
• 极化性: 42.675205 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.61
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5