2,4-dimethyl-5-{3-[1-(oxolan-2-ylmethyl)-1H-pyrazol-3-yl]phenyl}-1,3-thiazole

• ChemBase编号: 688401
• 分子式: C19H21N3OS
• 平均质量: 339.45454
• 单一同位素质量: 339.14053331
• SMILES: c1(c(nc(s1)C)C)c1cc(c2nn(cc2)CC2OCCC2)ccc1
• Canonical SMILES: Cc1sc(c(n1)C)c1cccc(c1)c1ccn(n1)CC1CCCO1
• InChI: InChI=1S/C19H21N3OS/c1-13-19(24-14(2)20-13)16-6-3-5-15(11-16)18-8-9-22(21-18)12-17-7-4-10-23-17/h3,5-6,8-9,11,17H,4,7,10,12H2,1-2H3
• InChIKey: FSAXPIJOPSSENJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-5-{3-[1-(oxolan-2-ylmethyl)-1H-pyrazol-3-yl]phenyl}-1,3-thiazole
• IUPAC传统名: 2,4-dimethyl-5-{3-[1-(oxolan-2-ylmethyl)pyrazol-3-yl]phenyl}-1,3-thiazole
• 别名: 2,4-dimethyl-5-{3-[1-(tetrahydro-2-furanylmethyl)-1H-pyrazol-3-yl]phenyl}-1,3-thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4073796
• LogD (pH = 7.4): 3.4098976
• Log P: 3.4099298
• 摩尔折射率: 107.1412 cm^3
• 极化性: 39.444607 Å^3
• 极化表面积: 39.94 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: 3
• 质子供体: 0
• Log P: 3.83
• LOG S: -4.95
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 4