ethyl 5-[(4-methyl-1H-imidazol-2-yl)methyl]-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 530824
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c12c(nn(c1CCN(C2)Cc1nc(c[nH]1)C)CCC(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1[nH]cc(n1)C)CCC(C)C
• InChI: InChI=1S/C19H29N5O2/c1-5-26-19(25)18-15-11-23(12-17-20-10-14(4)21-17)8-7-16(15)24(22-18)9-6-13(2)3/h10,13H,5-9,11-12H2,1-4H3,(H,20,21)
• InChIKey: GYGNKEFNGBFUFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[(4-methyl-1H-imidazol-2-yl)methyl]-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[(4-methyl-1H-imidazol-2-yl)methyl]-1-(3-methylbutyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(3-methylbutyl)-5-[(4-methyl-1H-imidazol-2-yl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 14.010311
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.388397
• LogD (pH = 7.4): 2.0206304
• Log P: 2.0412838
• 摩尔折射率: 113.1116 cm^3
• 极化性: 38.802197 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.63
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5