3-(2-{3-tert-butyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-oxoethyl)-3,4-dihydro-1,2,3-benzotriazin-4-one

• ChemBase编号: 660385
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1(nnc2c(c1=O)cccc2)CC(=O)N1Cc2c(n[nH]c2CC1)C(C)(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C(C)(C)C)Cn1nnc2c(c1=O)cccc2
• InChI: InChI=1S/C19H22N6O2/c1-19(2,3)17-13-10-24(9-8-15(13)20-22-17)16(26)11-25-18(27)12-6-4-5-7-14(12)21-23-25/h4-7H,8-11H2,1-3H3,(H,20,22)
• InChIKey: BPJXZOULVTUEIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.317148
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8214233
• LogD (pH = 7.4): 2.8218002
• Log P: 2.821805
• 摩尔折射率: 105.6694 cm^3
• 极化性: 37.509365 Å^3
• 极化表面积: 94.02 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: 5
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.26
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 3