4-methyl-5-[1-(oxan-2-ylmethyl)-1H-pyrazol-3-yl]-N-(thiophen-2-ylmethyl)-1,3-thiazol-2-amine

• ChemBase编号: 378645
• 分子式: C18H22N4OS2
• 平均质量: 374.52348
• 单一同位素质量: 374.12350334
• SMILES: c1(c2nn(cc2)CC2OCCCC2)c(nc(s1)NCc1sccc1)C
• Canonical SMILES: Cc1nc(sc1c1ccn(n1)CC1CCCCO1)NCc1cccs1
• InChI: InChI=1S/C18H22N4OS2/c1-13-17(25-18(20-13)19-11-15-6-4-10-24-15)16-7-8-22(21-16)12-14-5-2-3-9-23-14/h4,6-8,10,14H,2-3,5,9,11-12H2,1H3,(H,19,20)
• InChIKey: CDXVWHUDBXAVRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-[1-(oxan-2-ylmethyl)-1H-pyrazol-3-yl]-N-(thiophen-2-ylmethyl)-1,3-thiazol-2-amine
• IUPAC传统名: 4-methyl-5-[1-(oxan-2-ylmethyl)pyrazol-3-yl]-N-(thiophen-2-ylmethyl)-1,3-thiazol-2-amine
• 别名: 4-methyl-5-[1-(tetrahydro-2H-pyran-2-ylmethyl)-1H-pyrazol-3-yl]-N-(2-thienylmethyl)-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 14.144936
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8776643
• LogD (pH = 7.4): 3.8785791
• Log P: 3.8785908
• 摩尔折射率: 113.3349 cm^3
• 极化性: 39.78576 Å^3
• 极化表面积: 51.97 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: 3.68
• LOG S: -6.68
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 6