5-{[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl}-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 859843
• 分子式: C19H19N5OS
• 平均质量: 365.45206
• 单一同位素质量: 365.13103125
• SMILES: n12c(cc(n2)C)[nH]c(cc1=O)CN1C(c2nc3c(s2)cccc3)CCC1
• Canonical SMILES: Cc1nn2c(c1)[nH]c(cc2=O)CN1CCCC1c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H19N5OS/c1-12-9-17-20-13(10-18(25)24(17)22-12)11-23-8-4-6-15(23)19-21-14-5-2-3-7-16(14)26-19/h2-3,5,7,9-10,15,20H,4,6,8,11H2,1H3
• InChIKey: SCNCOPHMONYLAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl}-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 5-{[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl}-2-methyl-4H-pyrazolo[1,5-a]pyrimidin-7-one
• 别名: 5-{[2-(1,3-benzothiazol-2-yl)-1-pyrrolidinyl]methyl}-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.655006
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2659725
• LogD (pH = 7.4): 2.5426638
• Log P: 2.6564653
• 摩尔折射率: 102.8046 cm^3
• 极化性: 39.53443 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.06
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3