1-ethyl-3,5-dimethyl-4-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-1H-pyrazole

• ChemBase编号: 627167
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: c1(c(nn(c1C)CC)C)C(=O)N1CCc2n(c(nn2)CCc2ccccc2)CC1
• Canonical SMILES: CCn1nc(c(c1C)C(=O)N1CCn2c(CC1)nnc2CCc1ccccc1)C
• InChI: InChI=1S/C22H28N6O/c1-4-28-17(3)21(16(2)25-28)22(29)26-13-12-20-24-23-19(27(20)15-14-26)11-10-18-8-6-5-7-9-18/h5-9H,4,10-15H2,1-3H3
• InChIKey: FPLPQKZILXTYEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3,5-dimethyl-4-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-1H-pyrazole
• IUPAC传统名: 1-ethyl-3,5-dimethyl-4-[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]pyrazole
• 别名: 7-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)carbonyl]-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): 1.7957059
• LogD (pH = 7.4): 1.7966803
• Log P: 1.7966927
• 摩尔折射率: 126.8243 cm^3
• 极化性: 42.394466 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: 1.66
• LOG S: -3.48
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5