1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-1H-1,2,3-triazole

• ChemBase编号: 675256
• 分子式: C15H20N6S
• 平均质量: 316.4245
• 单一同位素质量: 316.14701567
• SMILES: c1(c2nnn(c2)Cc2sc(nc2CC)C)c(nn(c1)CC)C
• Canonical SMILES: CCn1cc(c(n1)C)c1nnn(c1)Cc1sc(nc1CC)C
• InChI: InChI=1S/C15H20N6S/c1-5-13-15(22-11(4)16-13)9-21-8-14(17-19-21)12-7-20(6-2)18-10(12)3/h7-8H,5-6,9H2,1-4H3
• InChIKey: ACSQDKGHPLNZRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-1H-1,2,3-triazole
• IUPAC传统名: 1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-(1-ethyl-3-methylpyrazol-4-yl)-1,2,3-triazole
• 别名: 4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4364724
• LogD (pH = 7.4): 2.439975
• Log P: 2.44002
• 摩尔折射率: 109.5903 cm^3
• 极化性: 33.884216 Å^3
• 极化表面积: 61.42 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: 0
• Log P: 2.16
• LOG S: -3.35
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5