2-(1-{4-[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1H-1,2,3-triazol-1-yl}ethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole

• ChemBase编号: 721894
• 分子式: C18H22N6S
• 平均质量: 354.47248
• 单一同位素质量: 354.16266573
• SMILES: c1(c2nnn(c2)C(c2nc3c(s2)CCCC3)C)c(nn(c1)CC=C)C
• Canonical SMILES: C=CCn1nc(c(c1)c1nnn(c1)C(c1nc2c(s1)CCCC2)C)C
• InChI: InChI=1S/C18H22N6S/c1-4-9-23-10-14(12(2)21-23)16-11-24(22-20-16)13(3)18-19-15-7-5-6-8-17(15)25-18/h4,10-11,13H,1,5-9H2,2-3H3
• InChIKey: KCVHFJDOFCFQIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{4-[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1H-1,2,3-triazol-1-yl}ethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole
• IUPAC传统名: 2-(1-{4-[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]-1,2,3-triazol-1-yl}ethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole
• 别名: 2-{1-[4-(1-allyl-3-methyl-1H-pyrazol-4-yl)-1H-1,2,3-triazol-1-yl]ethyl}-4,5,6,7-tetrahydro-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8261654
• LogD (pH = 7.4): 3.827574
• Log P: 3.827592
• 摩尔折射率: 121.3786 cm^3
• 极化性: 38.51574 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: 3.86
• LOG S: -5.08
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5