1-{3-cyclopropyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-(2,3-dimethylphenoxy)ethan-1-one

• ChemBase编号: 672591
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)COc1c(c(ccc1)C)C)C1CC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C1CC1)COc1cccc(c1C)C
• InChI: InChI=1S/C19H23N3O2/c1-12-4-3-5-17(13(12)2)24-11-18(23)22-9-8-16-15(10-22)19(21-20-16)14-6-7-14/h3-5,14H,6-11H2,1-2H3,(H,20,21)
• InChIKey: BCNZPNZZRJYYBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-cyclopropyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-(2,3-dimethylphenoxy)ethan-1-one
• IUPAC传统名: 1-{3-cyclopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-(2,3-dimethylphenoxy)ethanone
• 别名: 3-cyclopropyl-5-[(2,3-dimethylphenoxy)acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.369327
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6313906
• LogD (pH = 7.4): 2.6318164
• Log P: 2.6318219
• 摩尔折射率: 93.892 cm^3
• 极化性: 35.335434 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.58
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4