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

• ChemBase编号: 587809
• 分子式: C21H25N5OS
• 平均质量: 395.5211
• 单一同位素质量: 395.17798145
• SMILES: c1(c2c(n(n1)CC)CCN(C2)Cc1nc2c(s1)cccc2)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)Cc1nc2c(s1)cccc2)C(=O)N1CCCC1
• InChI: InChI=1S/C21H25N5OS/c1-2-26-17-9-12-24(14-19-22-16-7-3-4-8-18(16)28-19)13-15(17)20(23-26)21(27)25-10-5-6-11-25/h3-4,7-8H,2,5-6,9-14H2,1H3
• InChIKey: HLRLINWNBIXDHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7328116
• LogD (pH = 7.4): 2.4350204
• Log P: 2.4580045
• 摩尔折射率: 122.6013 cm^3
• 极化性: 43.186615 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.22
• LOG S: -4.0
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3