4-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1H-1,2,3-triazole

• ChemBase编号: 321230
• 分子式: C17H19N5S
• 平均质量: 325.43126
• 单一同位素质量: 325.13611663
• SMILES: c1(c2cn(nc2)CC=C)nnn(c1)Cc1c2c(sc1)CCCC2
• Canonical SMILES: C=CCn1ncc(c1)c1nnn(c1)Cc1csc2c1CCCC2
• InChI: InChI=1S/C17H19N5S/c1-2-7-21-9-13(8-18-21)16-11-22(20-19-16)10-14-12-23-17-6-4-3-5-15(14)17/h2,8-9,11-12H,1,3-7,10H2
• InChIKey: IHHYTMDJHCAVQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1H-1,2,3-triazole
• IUPAC传统名: 4-[1-(prop-2-en-1-yl)pyrazol-4-yl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1,2,3-triazole
• 别名: 4-(1-allyl-1H-pyrazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.301998
• LogD (pH = 7.4): 4.302024
• Log P: 4.3020244
• 摩尔折射率: 115.2874 cm^3
• 极化性: 35.784103 Å^3
• 极化表面积: 48.53 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: 3
• 质子供体: 0
• Log P: 3.49
• LOG S: -4.55
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5