5-(2-methylfuran-3-carbonyl)-3-(phenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 725378
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(occ2)C)C1)COc1ccccc1
• Canonical SMILES: O=C(c1ccoc1C)N1CCc2c(C1)c(n[nH]2)COc1ccccc1
• InChI: InChI=1S/C19H19N3O3/c1-13-15(8-10-24-13)19(23)22-9-7-17-16(11-22)18(21-20-17)12-25-14-5-3-2-4-6-14/h2-6,8,10H,7,9,11-12H2,1H3,(H,20,21)
• InChIKey: WWTOTZIPTLUUKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methylfuran-3-carbonyl)-3-(phenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 5-(2-methylfuran-3-carbonyl)-3-(phenoxymethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 5-(2-methyl-3-furoyl)-3-(phenoxymethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.231494
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0191476
• LogD (pH = 7.4): 2.0191576
• Log P: 2.019164
• 摩尔折射率: 94.744 cm^3
• 极化性: 35.114056 Å^3
• 极化表面积: 71.36 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: 2.31
• LOG S: -3.63
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 4