4-ethyl-1-(2-{2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}-2-oxoethyl)-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 437335
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n1(c(=O)n(nc1c1ccccc1)CC(=O)N1Cc2n(nc(c2)C)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)CC(=O)N1CCCn2c(C1)cc(n2)C)c1ccccc1
• InChI: InChI=1S/C20H24N6O2/c1-3-24-19(16-8-5-4-6-9-16)22-26(20(24)28)14-18(27)23-10-7-11-25-17(13-23)12-15(2)21-25/h4-6,8-9,12H,3,7,10-11,13-14H2,1-2H3
• InChIKey: UHWZQKMSZZMNKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-(2-{2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}-2-oxoethyl)-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-(2-{2-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}-2-oxoethyl)-5-phenyl-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-[2-(2-methyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl)-2-oxoethyl]-5-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 15.516936
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3082255
• LogD (pH = 7.4): 1.3089983
• Log P: 1.3090082
• 摩尔折射率: 116.9597 cm^3
• 极化性: 39.73557 Å^3
• 极化表面积: 74.04 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: 4
• 质子供体: 0
• Log P: 0.36
• LOG S: -2.28
• 极化表面积: 77.95 Å^2
• 可自由旋转的化学键: 4