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

• ChemBase编号: 361393
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: c12c(nn(c1CCN(C2)Cc1sc(cc1)C1OCCCC1)C)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1CN(CC2)Cc1ccc(s1)C1CCCCO1)C
• InChI: InChI=1S/C18H23N3O3S/c1-20-14-7-8-21(11-13(14)17(19-20)18(22)23)10-12-5-6-16(25-12)15-4-2-3-9-24-15/h5-6,15H,2-4,7-11H2,1H3,(H,22,23)
• InChIKey: GZTVIBPEWFMOQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): -0.29576403
• Log P: -0.048411913
• 摩尔折射率: 108.3517 cm^3
• 极化性: 36.783253 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 2.8189478
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.050166566

Provided by Chembridge

• Log P: 1.13
• LOG S: -2.8
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1