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

• ChemBase编号: 778714
• 分子式: C22H27N5O3
• 平均质量: 409.48148
• 单一同位素质量: 409.21138975
• SMILES: c12c(nn(c1CCN(C(=O)c1[nH]c3c(c1)cc(cc3)C)C2)C)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1[nH]c2c(c1)cc(cc2)C)C
• InChI: InChI=1S/C22H27N5O3/c1-14-5-6-17-15(11-14)12-18(24-17)22(29)27-9-7-19-16(13-27)20(25-26(19)2)21(28)23-8-4-10-30-3/h5-6,11-12,24H,4,7-10,13H2,1-3H3,(H,23,28)
• InChIKey: QVGZZEBFHRVCFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.566397
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1600943
• LogD (pH = 7.4): 1.1600924
• Log P: 1.160095
• 摩尔折射率: 127.2605 cm^3
• 极化性: 43.99217 Å^3
• 极化表面积: 92.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.52
• LOG S: -6.2
• 极化表面积: 92.25 Å^2
• 可自由旋转的化学键: 5