5-(1H-imidazol-2-ylmethyl)-N-(2-methoxyethyl)-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 648292
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: c12c(nn(c1CCN(C2)Cc1ncc[nH]1)CCC(C)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nn(c2c1CN(CC2)Cc1ncc[nH]1)CCC(C)C
• InChI: InChI=1S/C19H30N6O2/c1-14(2)4-10-25-16-5-9-24(13-17-20-6-7-21-17)12-15(16)18(23-25)19(26)22-8-11-27-3/h6-7,14H,4-5,8-13H2,1-3H3,(H,20,21)(H,22,26)
• InChIKey: XQKKBXRGQISVFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-imidazol-2-ylmethyl)-N-(2-methoxyethyl)-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(1H-imidazol-2-ylmethyl)-N-(2-methoxyethyl)-1-(3-methylbutyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(1H-imidazol-2-ylmethyl)-N-(2-methoxyethyl)-1-(3-methylbutyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.6035595
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.09747632
• LogD (pH = 7.4): 0.7484234
• Log P: 0.7769696
• 摩尔折射率: 116.7648 cm^3
• 极化性: 39.83205 Å^3
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.08
• LOG S: -3.58
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 7