N,5-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 644271
• 分子式: C15H21N5OS
• 平均质量: 319.42514
• 单一同位素质量: 319.14668132
• SMILES: c1(nn2c(c1)CN(CC2)C)C(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: CN1CCn2c(C1)cc(n2)C(=O)N(CCc1scnc1C)C
• InChI: InChI=1S/C15H21N5OS/c1-11-14(22-10-16-11)4-5-19(3)15(21)13-8-12-9-18(2)6-7-20(12)17-13/h8,10H,4-7,9H2,1-3H3
• InChIKey: QLBKCHPPDSFULB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N,5-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N,5-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.22242783
• LogD (pH = 7.4): 0.6993493
• Log P: 0.71055824
• 摩尔折射率: 98.9744 cm^3
• 极化性: 32.748425 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.04
• LOG S: -2.8
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4