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

• ChemBase编号: 832367
• 分子式: C18H28N6OS
• 平均质量: 376.51952
• 单一同位素质量: 376.20453055
• SMILES: c12n(nc(c1)CN(CCc1c(ncs1)C)C)CCN(C(=O)NCCC)C2
• Canonical SMILES: CCCNC(=O)N1CCn2c(C1)cc(n2)CN(CCc1scnc1C)C
• InChI: InChI=1S/C18H28N6OS/c1-4-6-19-18(25)23-8-9-24-16(12-23)10-15(21-24)11-22(3)7-5-17-14(2)20-13-26-17/h10,13H,4-9,11-12H2,1-3H3,(H,19,25)
• InChIKey: UTPOYFCQQAEYFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.149926
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.89765614
• LogD (pH = 7.4): 0.7188064
• Log P: 1.0459394
• 摩尔折射率: 115.6123 cm^3
• 极化性: 39.600544 Å^3
• 极化表面积: 66.29 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: 1
• Log P: 0.94
• LOG S: -2.75
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 7