5,7-dimethyl-3-[3-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-[1,2,4]triazolo[4,3-a]pyrimidine

• ChemBase编号: 831105
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c1(n2c(nn1)nc(cc2C)C)C(=O)N1Cc2c([nH]nc2CCC(C)C)CC1
• Canonical SMILES: CC(CCc1n[nH]c2c1CN(CC2)C(=O)c1nnc2n1c(C)cc(n2)C)C
• InChI: InChI=1S/C19H25N7O/c1-11(2)5-6-15-14-10-25(8-7-16(14)22-21-15)18(27)17-23-24-19-20-12(3)9-13(4)26(17)19/h9,11H,5-8,10H2,1-4H3,(H,21,22)
• InChIKey: BOZWSJYCNAXISU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dimethyl-3-[3-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-[1,2,4]triazolo[4,3-a]pyrimidine
• IUPAC传统名: 5,7-dimethyl-3-[3-(3-methylbutyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-[1,2,4]triazolo[4,3-a]pyrimidine
• 别名: 5,7-dimethyl-3-{[3-(3-methylbutyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}[1,2,4]triazolo[4,3-a]pyrimidine

理论计算性质

JChem

• Acid pKa: 14.45009
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.62063533
• LogD (pH = 7.4): 0.62121236
• Log P: 0.62121975
• 摩尔折射率: 107.6625 cm^3
• 极化性: 38.254883 Å^3
• 极化表面积: 92.07 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: 5
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.19
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 4