N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 447594
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c12c(n[nH]c1CCN(C2)C)C(=O)NCCc1cc2c(OCO2)cc1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H20N4O3/c1-21-7-5-13-12(9-21)16(20-19-13)17(22)18-6-4-11-2-3-14-15(8-11)24-10-23-14/h2-3,8H,4-7,9-10H2,1H3,(H,18,22)(H,19,20)
• InChIKey: JYOGAECEOIPXBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.031276
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.60122144
• LogD (pH = 7.4): 0.8484048
• Log P: 0.9563213
• 摩尔折射率: 90.3232 cm^3
• 极化性: 33.829834 Å^3
• 极化表面积: 79.48 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: 5
• 质子供体: 2
• Log P: 0.16
• LOG S: -3.04
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 4