ethyl 1-(cyclopropylmethyl)-5-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 819435
• 分子式: C22H25N5O3S
• 平均质量: 439.5306
• 单一同位素质量: 439.16781069
• SMILES: c12c(nn(c1CCN(C(=O)c1cc(n[nH]1)c1sc(cc1)C)C2)CC1CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1[nH]nc(c1)c1ccc(s1)C)CC1CC1
• InChI: InChI=1S/C22H25N5O3S/c1-3-30-22(29)20-15-12-26(9-8-18(15)27(25-20)11-14-5-6-14)21(28)17-10-16(23-24-17)19-7-4-13(2)31-19/h4,7,10,14H,3,5-6,8-9,11-12H2,1-2H3,(H,23,24)
• InChIKey: HOBVFIZRGIMJIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.959674
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.16159
• LogD (pH = 7.4): 3.1502259
• Log P: 3.1617417
• 摩尔折射率: 130.3625 cm^3
• 极化性: 45.411842 Å^3
• 极化表面积: 93.11 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: 4.27
• LOG S: -7.48
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 5