3-cyclobutyl-5-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 441556
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(C(=O)N2Cc3c(n[nH]c3CC2)C2CCC2)oc2c(c1C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N1CCc2c(C1)c(n[nH]2)C1CCC1
• InChI: InChI=1S/C21H23N3O3/c1-12-15-7-6-14(26-2)10-18(15)27-20(12)21(25)24-9-8-17-16(11-24)19(23-22-17)13-4-3-5-13/h6-7,10,13H,3-5,8-9,11H2,1-2H3,(H,22,23)
• InChIKey: VDSPKSZOXGMCRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclobutyl-5-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-cyclobutyl-5-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-cyclobutyl-5-[(6-methoxy-3-methyl-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: 14.372419
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8212616
• LogD (pH = 7.4): 2.8216877
• Log P: 2.8216932
• 摩尔折射率: 103.342 cm^3
• 极化性: 39.575447 Å^3
• 极化表面积: 71.36 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: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.74
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 3