5-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 663618
• 分子式: C15H21N5O3
• 平均质量: 319.35894
• 单一同位素质量: 319.16443956
• SMILES: c12c(nn(c1CCN(C2)Cc1n(ccn1)CCOC)C)C(=O)O
• Canonical SMILES: COCCn1ccnc1CN1CCc2c(C1)c(nn2C)C(=O)O
• InChI: InChI=1S/C15H21N5O3/c1-18-12-3-5-19(9-11(12)14(17-18)15(21)22)10-13-16-4-6-20(13)7-8-23-2/h4,6H,3,5,7-10H2,1-2H3,(H,21,22)
• InChIKey: RJIZMLCLRTZWND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-{[1-(2-methoxyethyl)imidazol-2-yl]methyl}-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0779877
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.171505
• LogD (pH = 7.4): -2.6745718
• Log P: -2.1368906
• 摩尔折射率: 96.5204 cm^3
• 极化性: 31.93403 Å^3
• 极化表面积: 85.41 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: 6
• 质子供体: 1
• Log P: -0.55
• LOG S: -2.37
• 极化表面积: 85.41 Å^2
• 可自由旋转的化学键: 6