{5-[1-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1H-1,2,3-triazol-4-yl]furan-2-yl}methanol

• ChemBase编号: 780567
• 分子式: C16H17N3O2S
• 平均质量: 315.39008
• 单一同位素质量: 315.1041478
• SMILES: c1(nnn(c1)Cc1c2c(sc1)CCCC2)c1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)c1nnn(c1)Cc1csc2c1CCCC2
• InChI: InChI=1S/C16H17N3O2S/c20-9-12-5-6-15(21-12)14-8-19(18-17-14)7-11-10-22-16-4-2-1-3-13(11)16/h5-6,8,10,20H,1-4,7,9H2
• InChIKey: CQLCSSOQSFHHNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-[1-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1H-1,2,3-triazol-4-yl]furan-2-yl}methanol
• IUPAC传统名: {5-[1-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1,2,3-triazol-4-yl]furan-2-yl}methanol
• 别名: {5-[1-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)-1H-1,2,3-triazol-4-yl]-2-furyl}methanol

理论计算性质

JChem

• Acid pKa: 13.679215
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.355812
• LogD (pH = 7.4): 3.355812
• Log P: 3.3558123
• 摩尔折射率: 96.3056 cm^3
• 极化性: 33.03047 Å^3
• 极化表面积: 64.08 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: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.75
• 极化表面积: 64.08 Å^2
• 可自由旋转的化学键: 4