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

• ChemBase编号: 824154
• 分子式: C25H24ClN5O2S
• 平均质量: 494.00836
• 单一同位素质量: 493.13392371
• SMILES: n1(c(nnc1SCc1ccncc1)CN(Cc1ccc(C(=O)OC)cc1)C)c1cc(Cl)ccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN(Cc1nnc(n1c1cccc(c1)Cl)SCc1ccncc1)C
• InChI: InChI=1S/C25H24ClN5O2S/c1-30(15-18-6-8-20(9-7-18)24(32)33-2)16-23-28-29-25(34-17-19-10-12-27-13-11-19)31(23)22-5-3-4-21(26)14-22/h3-14H,15-17H2,1-2H3
• InChIKey: JIRIDPUPWASEKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[({[4-(3-chlorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}(methyl)amino)methyl]benzoate
• IUPAC传统名: methyl 4-[({[4-(3-chlorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}(methyl)amino)methyl]benzoate
• 别名: methyl 4-{[({4-(3-chlorophenyl)-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)(methyl)amino]methyl}benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9983296
• LogD (pH = 7.4): 4.8131976
• Log P: 4.8380065
• 摩尔折射率: 148.2721 cm^3
• 极化性: 53.062664 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.16
• LOG S: -6.1
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 9