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

• ChemBase编号: 385279
• 分子式: C21H26N6O3S
• 平均质量: 442.53454
• 单一同位素质量: 442.17870972
• SMILES: c12c(nn(c1CCN(C(=O)c1cc(n[nH]1)c1sc(cc1)C)C2)C)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1[nH]nc(c1)c1ccc(s1)C)C
• InChI: InChI=1S/C21H26N6O3S/c1-13-5-6-18(31-13)15-11-16(24-23-15)21(29)27-9-7-17-14(12-27)19(25-26(17)2)20(28)22-8-4-10-30-3/h5-6,11H,4,7-10,12H2,1-3H3,(H,22,28)(H,23,24)
• InChIKey: HJUDBFGRURLLKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.95967
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3080279
• LogD (pH = 7.4): 1.2966641
• Log P: 1.3081801
• 摩尔折射率: 131.5306 cm^3
• 极化性: 45.257717 Å^3
• 极化表面积: 105.14 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: 2
• Log P: 2.07
• LOG S: -6.56
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 6