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

• ChemBase编号: 542885
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: c12c(nn(c1CCN(C2)Cc1cn(c2c1cccc2)C)C)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1nn(c2c1CN(CC2)Cc1cn(c2c1cccc2)C)C
• InChI: InChI=1S/C22H29N5O2/c1-25-13-16(17-7-4-5-8-19(17)25)14-27-11-9-20-18(15-27)21(24-26(20)2)22(28)23-10-6-12-29-3/h4-5,7-8,13H,6,9-12,14-15H2,1-3H3,(H,23,28)
• InChIKey: BZUTZHYXUGLVOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.119756
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5961369
• LogD (pH = 7.4): 1.1117096
• Log P: 1.5937529
• 摩尔折射率: 126.9094 cm^3
• 极化性: 44.43237 Å^3
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.03
• LOG S: -4.95
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 6