2-[({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amino]-1,3-thiazole-4-carboxamide

• ChemBase编号: 541641
• 分子式: C18H26N6OS
• 平均质量: 374.50364
• 单一同位素质量: 374.18888048
• SMILES: c1(nc(sc1)NCc1nn2c(c1)CN(C1CCCCC1)CCC2)C(=O)N
• Canonical SMILES: NC(=O)c1csc(n1)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C18H26N6OS/c19-17(25)16-12-26-18(21-16)20-10-13-9-15-11-23(7-4-8-24(15)22-13)14-5-2-1-3-6-14/h9,12,14H,1-8,10-11H2,(H2,19,25)(H,20,21)
• InChIKey: JVRFFJIRYRHQQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amino]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-[({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amino]-1,3-thiazole-4-carboxamide
• 别名: 2-{[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]amino}-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.590061
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.77837765
• LogD (pH = 7.4): 0.99486476
• Log P: 1.8084656
• 摩尔折射率: 114.9645 cm^3
• 极化性: 38.762424 Å^3
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.85
• LOG S: -2.66
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 5