3-[5-(1,3-benzothiazol-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-N-cyclopropylpropanamide

• ChemBase编号: 786073
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: n12c(cc(n1)CCC(=O)NC1CC1)CN(Cc1nc3c(s1)cccc3)CC2
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CC2)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C20H23N5OS/c26-19(21-14-5-6-14)8-7-15-11-16-12-24(9-10-25(16)23-15)13-20-22-17-3-1-2-4-18(17)27-20/h1-4,11,14H,5-10,12-13H2,(H,21,26)
• InChIKey: NTTDXOZNCFDZFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1,3-benzothiazol-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-N-cyclopropylpropanamide
• IUPAC传统名: 3-[5-(1,3-benzothiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-N-cyclopropylpropanamide
• 别名: 3-[5-(1,3-benzothiazol-2-ylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]-N-cyclopropylpropanamide

理论计算性质

JChem

• Acid pKa: 15.2425785
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6425732
• LogD (pH = 7.4): 1.8636831
• Log P: 1.8673753
• 摩尔折射率: 115.8378 cm^3
• 极化性: 41.631386 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.31
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6