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

• ChemBase编号: 652658
• 分子式: C17H25N5OS
• 平均质量: 347.4783
• 单一同位素质量: 347.17798145
• SMILES: n12nc(cc1CNCC2)CCC(=O)N(Cc1nc(sc1)C(C)C)C
• Canonical SMILES: CN(C(=O)CCc1cc2n(n1)CCNC2)Cc1csc(n1)C(C)C
• InChI: InChI=1S/C17H25N5OS/c1-12(2)17-19-14(11-24-17)10-21(3)16(23)5-4-13-8-15-9-18-6-7-22(15)20-13/h8,11-12,18H,4-7,9-10H2,1-3H3
• InChIKey: NMOUEQKXGPGNSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9770296
• LogD (pH = 7.4): 0.69737744
• Log P: 1.135898
• 摩尔折射率: 106.1592 cm^3
• 极化性: 36.618835 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: 0.11
• LOG S: -3.14
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6