N-cyclopentyl-3-{5-[(2-methyl-1,3-thiazol-4-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase编号: 444115
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: n12c(cc(n1)CCC(=O)NC1CCCC1)CN(Cc1nc(sc1)C)CC2
• Canonical SMILES: O=C(NC1CCCC1)CCc1nn2c(c1)CN(CC2)Cc1csc(n1)C
• InChI: InChI=1S/C19H27N5OS/c1-14-20-17(13-26-14)11-23-8-9-24-18(12-23)10-16(22-24)6-7-19(25)21-15-4-2-3-5-15/h10,13,15H,2-9,11-12H2,1H3,(H,21,25)
• InChIKey: XIXHXXUQQOJACJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-{5-[(2-methyl-1,3-thiazol-4-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC传统名: N-cyclopentyl-3-{5-[(2-methyl-1,3-thiazol-4-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• 别名: N-cyclopentyl-3-{5-[(2-methyl-1,3-thiazol-4-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanamide

理论计算性质

JChem

• Acid pKa: 15.438556
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.307019
• LogD (pH = 7.4): 1.405045
• Log P: 1.4064496
• 摩尔折射率: 113.769 cm^3
• 极化性: 39.570415 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: 0.44
• LOG S: -2.3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6