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

• ChemBase编号: 466541
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c12c(nn(c1CCN(C2)C1Cc2c(C1)cccc2)C)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1nn(c2c1CN(CC2)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C21H28N4O2/c1-24-19-8-10-25(17-12-15-6-3-4-7-16(15)13-17)14-18(19)20(23-24)21(26)22-9-5-11-27-2/h3-4,6-7,17H,5,8-14H2,1-2H3,(H,22,26)
• InChIKey: ZGWRYSDCFRHSQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 1.55
• LOG S: -4.64
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5

JChem

• LogD (pH = 5.5): -1.1036578
• LogD (pH = 7.4): 0.6644931
• Log P: 1.6596316
• 摩尔折射率: 118.661 cm^3
• 极化性: 40.272667 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.119764
• 质子受体: 4
• 质子供体: 1