4-{3-cyclopropyl-1-[(4-ethylphenyl)methyl]-1H-1,2,4-triazol-5-yl}-N-methyl-1,3-thiazol-2-amine

• ChemBase编号: 433770
• 分子式: C18H21N5S
• 平均质量: 339.45784
• 单一同位素质量: 339.1517667
• SMILES: c1(nc(nn1Cc1ccc(cc1)CC)C1CC1)c1nc(sc1)NC
• Canonical SMILES: CCc1ccc(cc1)Cn1nc(nc1c1csc(n1)NC)C1CC1
• InChI: InChI=1S/C18H21N5S/c1-3-12-4-6-13(7-5-12)10-23-17(15-11-24-18(19-2)20-15)21-16(22-23)14-8-9-14/h4-7,11,14H,3,8-10H2,1-2H3,(H,19,20)
• InChIKey: XENGCZYKDATTTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-cyclopropyl-1-[(4-ethylphenyl)methyl]-1H-1,2,4-triazol-5-yl}-N-methyl-1,3-thiazol-2-amine
• IUPAC传统名: 4-{5-cyclopropyl-2-[(4-ethylphenyl)methyl]-1,2,4-triazol-3-yl}-N-methyl-1,3-thiazol-2-amine
• 别名: 4-[3-cyclopropyl-1-(4-ethylbenzyl)-1H-1,2,4-triazol-5-yl]-N-methyl-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 16.375788
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.8131514
• LogD (pH = 7.4): 4.8133006
• Log P: 4.8133025
• 摩尔折射率: 120.019 cm^3
• 极化性: 36.96071 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.18
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6