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

• ChemBase编号: 447654
• 分子式: C17H24N6OS
• 平均质量: 360.47706
• 单一同位素质量: 360.17323042
• SMILES: n12c(cc(n1)CCC(=O)NC1CC1)CN(Cc1nc(sc1)NC)CC2
• Canonical SMILES: CNc1scc(n1)CN1CCn2c(C1)cc(n2)CCC(=O)NC1CC1
• InChI: InChI=1S/C17H24N6OS/c1-18-17-20-14(11-25-17)9-22-6-7-23-15(10-22)8-13(21-23)4-5-16(24)19-12-2-3-12/h8,11-12H,2-7,9-10H2,1H3,(H,18,20)(H,19,24)
• InChIKey: VRGURLYXGLUOJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-(5-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)propanamide
• IUPAC传统名: N-cyclopropyl-3-(5-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)propanamide
• 别名: N-cyclopropyl-3-(5-{[2-(methylamino)-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: 15.287326
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.45585167
• LogD (pH = 7.4): 0.5499339
• Log P: 0.5512757
• 摩尔折射率: 109.7934 cm^3
• 极化性: 37.124157 Å^3
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.21
• LOG S: -2.1
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 7