5-[3-(methoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole

• ChemBase编号: 776408
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: c12CN(C(=O)c3sc(nc3)CN3CCCC3)CCc1[nH]nc2COC
• Canonical SMILES: COCc1n[nH]c2c1CN(CC2)C(=O)c1cnc(s1)CN1CCCC1
• InChI: InChI=1S/C17H23N5O2S/c1-24-11-14-12-9-22(7-4-13(12)19-20-14)17(23)15-8-18-16(25-15)10-21-5-2-3-6-21/h8H,2-7,9-11H2,1H3,(H,19,20)
• InChIKey: GKLICARYJDULBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(methoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole
• IUPAC传统名: 5-[3-(methoxymethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole
• 别名: 3-(methoxymethyl)-5-{[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.238074
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8520072
• LogD (pH = 7.4): 0.14695412
• Log P: 0.19992502
• 摩尔折射率: 97.9754 cm^3
• 极化性: 36.58507 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.15
• LOG S: -3.28
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 5