4-benzyl-1-{2-[3-(hydroxymethyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 619420
• 分子式: C20H24N6O3
• 平均质量: 396.44296
• 单一同位素质量: 396.19098866
• SMILES: n1(c(=O)n(nc1C)CC(=O)N1Cc2c(n(nc2CO)C)CC1)Cc1ccccc1
• Canonical SMILES: OCc1nn(c2c1CN(CC2)C(=O)Cn1nc(n(c1=O)Cc1ccccc1)C)C
• InChI: InChI=1S/C20H24N6O3/c1-14-21-26(20(29)25(14)10-15-6-4-3-5-7-15)12-19(28)24-9-8-18-16(11-24)17(13-27)22-23(18)2/h3-7,27H,8-13H2,1-2H3
• InChIKey: OLHDEUNFUGBDTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-1-{2-[3-(hydroxymethyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-2-{2-[3-(hydroxymethyl)-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}-5-methyl-1,2,4-triazol-3-one
• 别名: 4-benzyl-2-{2-[3-(hydroxymethyl)-1-methyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 13.962766
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.07200906
• LogD (pH = 7.4): -0.07199715
• Log P: -0.07199688
• 摩尔折射率: 118.379 cm^3
• 极化性: 40.39041 Å^3
• 极化表面积: 94.27 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: 5
• 质子供体: 1
• Log P: -1.71
• LOG S: -1.94
• 极化表面积: 98.18 Å^2
• 可自由旋转的化学键: 5