4-methyl-5-(1-methyl-1H-pyrazol-3-yl)-N-(naphthalen-1-ylmethyl)-1,3-thiazol-2-amine

• ChemBase编号: 528524
• 分子式: C19H18N4S
• 平均质量: 334.43802
• 单一同位素质量: 334.1252176
• SMILES: c1(c2nn(cc2)C)c(nc(s1)NCc1c2c(ccc1)cccc2)C
• Canonical SMILES: Cn1ccc(n1)c1sc(nc1C)NCc1cccc2c1cccc2
• InChI: InChI=1S/C19H18N4S/c1-13-18(17-10-11-23(2)22-17)24-19(21-13)20-12-15-8-5-7-14-6-3-4-9-16(14)15/h3-11H,12H2,1-2H3,(H,20,21)
• InChIKey: BRVWJXQZSJOLPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-(1-methyl-1H-pyrazol-3-yl)-N-(naphthalen-1-ylmethyl)-1,3-thiazol-2-amine
• IUPAC传统名: 4-methyl-5-(1-methylpyrazol-3-yl)-N-(naphthalen-1-ylmethyl)-1,3-thiazol-2-amine
• 别名: 4-methyl-5-(1-methyl-1H-pyrazol-3-yl)-N-(1-naphthylmethyl)-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 14.484786
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0910897
• LogD (pH = 7.4): 4.0920167
• Log P: 4.0920286
• 摩尔折射率: 110.0395 cm^3
• 极化性: 39.519207 Å^3
• 极化表面积: 42.74 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: 1
• Log P: 4.97
• LOG S: -6.39
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 4