1-methyl-5-[3-(pentan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1H-1,2,3-benzotriazole

• ChemBase编号: 381363
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)c1cc2nnn(c2cc1)C)C(CCC)C
• Canonical SMILES: CCCC(c1n[nH]c2c1CN(CC2)C(=O)c1ccc2c(c1)nnn2C)C
• InChI: InChI=1S/C19H24N6O/c1-4-5-12(2)18-14-11-25(9-8-15(14)20-22-18)19(26)13-6-7-17-16(10-13)21-23-24(17)3/h6-7,10,12H,4-5,8-9,11H2,1-3H3,(H,20,22)
• InChIKey: BGXWAIFBFVMKFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.389764
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7463663
• LogD (pH = 7.4): 2.7468197
• Log P: 2.7468255
• 摩尔折射率: 112.7383 cm^3
• 极化性: 38.683773 Å^3
• 极化表面积: 79.7 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: 1
• Log P: 2.47
• LOG S: -3.88
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4