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

• ChemBase编号: 443048
• 分子式: C16H23N5OS
• 平均质量: 333.45172
• 单一同位素质量: 333.16233138
• SMILES: n12nc(cc1CNCC2)CCC(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: O=C(N(CCc1scnc1C)C)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H23N5OS/c1-12-15(23-11-18-12)5-7-20(2)16(22)4-3-13-9-14-10-17-6-8-21(14)19-13/h9,11,17H,3-8,10H2,1-2H3
• InChIKey: BBJONOXQYRRQPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• 别名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-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): -1.8723509
• LogD (pH = 7.4): -0.19820715
• Log P: 0.24031001
• 摩尔折射率: 102.2803 cm^3
• 极化性: 34.78252 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: -0.56
• LOG S: -2.46
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6