1-benzyl-4-[3-(methoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-methyl-1H-1,2,3-triazole

• ChemBase编号: 712515
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(nnn(c1C)Cc1ccccc1)C(=O)N1Cc2c([nH]nc2COC)CC1
• Canonical SMILES: COCc1n[nH]c2c1CN(CC2)C(=O)c1nnn(c1C)Cc1ccccc1
• InChI: InChI=1S/C19H22N6O2/c1-13-18(22-23-25(13)10-14-6-4-3-5-7-14)19(26)24-9-8-16-15(11-24)17(12-27-2)21-20-16/h3-7H,8-12H2,1-2H3,(H,20,21)
• InChIKey: UCBMCZGRECTZJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-4-[3-(methoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-methyl-1H-1,2,3-triazole
• IUPAC传统名: 1-benzyl-4-[3-(methoxymethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-methyl-1,2,3-triazole
• 别名: 5-[(1-benzyl-5-methyl-1H-1,2,3-triazol-4-yl)carbonyl]-3-(methoxymethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.238066
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.345184
• LogD (pH = 7.4): 1.3451948
• Log P: 1.3452011
• 摩尔折射率: 114.2229 cm^3
• 极化性: 37.815495 Å^3
• 极化表面积: 88.93 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: 0.55
• LOG S: -2.34
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 5