4-{3-benzyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,3,5-trimethyl-1H-pyrazole

• ChemBase编号: 829967
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(C(=O)N2Cc3c(n[nH]c3CC2)Cc2ccccc2)c(nn(c1C)C)C
• Canonical SMILES: Cc1nn(c(c1C(=O)N1CCc2c(C1)c(n[nH]2)Cc1ccccc1)C)C
• InChI: InChI=1S/C20H23N5O/c1-13-19(14(2)24(3)23-13)20(26)25-10-9-17-16(12-25)18(22-21-17)11-15-7-5-4-6-8-15/h4-8H,9-12H2,1-3H3,(H,21,22)
• InChIKey: IEUOVWWIURCAKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-benzyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,3,5-trimethyl-1H-pyrazole
• IUPAC传统名: 4-{3-benzyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,3,5-trimethylpyrazole
• 别名: 3-benzyl-5-[(1,3,5-trimethyl-1H-pyrazol-4-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.25448
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7548041
• LogD (pH = 7.4): 1.7555752
• Log P: 1.7555851
• 摩尔折射率: 114.4853 cm^3
• 极化性: 37.808884 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.42
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3