3-cyclopropyl-5-(3,6,7-trimethyl-1-benzofuran-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 828307
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(oc2c(c1C)ccc(c2C)C)C(=O)N1Cc2c(n[nH]c2CC1)C1CC1
• Canonical SMILES: O=C(c1oc2c(c1C)ccc(c2C)C)N1CCc2c(C1)c(n[nH]2)C1CC1
• InChI: InChI=1S/C21H23N3O2/c1-11-4-7-15-13(3)20(26-19(15)12(11)2)21(25)24-9-8-17-16(10-24)18(23-22-17)14-5-6-14/h4,7,14H,5-6,8-10H2,1-3H3,(H,22,23)
• InChIKey: WQGYCOVVFPUVCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-5-(3,6,7-trimethyl-1-benzofuran-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-cyclopropyl-5-(3,6,7-trimethyl-1-benzofuran-2-carbonyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-cyclopropyl-5-[(3,6,7-trimethyl-1-benzofuran-2-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.372163
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5612075
• LogD (pH = 7.4): 3.561633
• Log P: 3.5616386
• 摩尔折射率: 102.3602 cm^3
• 极化性: 38.743935 Å^3
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.26
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 2