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

• ChemBase编号: 327522
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1(c(=O)n(nc1C)CC(=O)N1Cc2n(nc(c2)C)CCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)C)Cn1nc(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C19H22N6O2/c1-14-11-17-12-22(9-6-10-23(17)20-14)18(26)13-24-19(27)25(15(2)21-24)16-7-4-3-5-8-16/h3-5,7-8,11H,6,9-10,12-13H2,1-2H3
• InChIKey: UVFRCYNSDNEYRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.517004
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.755202
• LogD (pH = 7.4): 0.7559744
• Log P: 0.75598425
• 摩尔折射率: 111.3182 cm^3
• 极化性: 37.89816 Å^3
• 极化表面积: 74.04 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: -0.18
• LOG S: -3.03
• 极化表面积: 77.95 Å^2
• 可自由旋转的化学键: 3