2-(1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}pyrrolidin-2-yl)-1,3-benzothiazole

• ChemBase编号: 437896
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1C(c2nc3c(s2)cccc3)CCC1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N1CCCC1c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H21N5OS/c1-23-10-8-13-12(11-23)17(22-21-13)19(25)24-9-4-6-15(24)18-20-14-5-2-3-7-16(14)26-18/h2-3,5,7,15H,4,6,8-11H2,1H3,(H,21,22)
• InChIKey: NUIAEOBGEWUACR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}pyrrolidin-2-yl)-1,3-benzothiazole
• IUPAC传统名: 2-(1-{5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}pyrrolidin-2-yl)-1,3-benzothiazole
• 别名: 3-{[2-(1,3-benzothiazol-2-yl)-1-pyrrolidinyl]carbonyl}-5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 9.853046
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.61437
• LogD (pH = 7.4): 2.0218787
• Log P: 2.1894767
• 摩尔折射率: 102.382 cm^3
• 极化性: 39.585682 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.38
• LOG S: -2.2
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2