3-{[4-(3-chlorophenyl)-5-{[(furan-3-ylmethyl)(methyl)amino]methyl}-4H-1,2,4-triazol-3-yl]sulfanyl}propan-1-ol

• ChemBase编号: 650966
• 分子式: C18H21ClN4O2S
• 平均质量: 392.90294
• 单一同位素质量: 392.10737461
• SMILES: n1(c(nnc1SCCCO)CN(Cc1cocc1)C)c1cc(Cl)ccc1
• Canonical SMILES: OCCCSc1nnc(n1c1cccc(c1)Cl)CN(Cc1cocc1)C
• InChI: InChI=1S/C18H21ClN4O2S/c1-22(11-14-6-8-25-13-14)12-17-20-21-18(26-9-3-7-24)23(17)16-5-2-4-15(19)10-16/h2,4-6,8,10,13,24H,3,7,9,11-12H2,1H3
• InChIKey: LXERCCXALRRXLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(3-chlorophenyl)-5-{[(furan-3-ylmethyl)(methyl)amino]methyl}-4H-1,2,4-triazol-3-yl]sulfanyl}propan-1-ol
• IUPAC传统名: 3-{[4-(3-chlorophenyl)-5-{[(furan-3-ylmethyl)(methyl)amino]methyl}-1,2,4-triazol-3-yl]sulfanyl}propan-1-ol
• 别名: 3-[(4-(3-chlorophenyl)-5-{[(3-furylmethyl)(methyl)amino]methyl}-4H-1,2,4-triazol-3-yl)thio]-1-propanol

理论计算性质

JChem

• Acid pKa: 15.946525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2831666
• LogD (pH = 7.4): 2.8239052
• Log P: 2.837832
• 摩尔折射率: 117.4622 cm^3
• 极化性: 41.128483 Å^3
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.79
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 9