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

• ChemBase编号: 596742
• 分子式: C25H26ClN5O2S
• 平均质量: 496.02424
• 单一同位素质量: 495.14957378
• SMILES: n1(c(nnc1SCc1ccncc1)CN(Cc1c(c(OC)ccc1)OC)C)c1cc(Cl)ccc1
• Canonical SMILES: COc1c(cccc1OC)CN(Cc1nnc(n1c1cccc(c1)Cl)SCc1ccncc1)C
• InChI: InChI=1S/C25H26ClN5O2S/c1-30(15-19-6-4-9-22(32-2)24(19)33-3)16-23-28-29-25(34-17-18-10-12-27-13-11-18)31(23)21-8-5-7-20(26)14-21/h4-14H,15-17H2,1-3H3
• InChIKey: KSORCSIMBVZKCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -4.92
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 7
• 质子供体: 0
• Log P: 2.85

JChem

• 摩尔折射率: 149.1732 cm^3
• 极化性: 53.680702 Å^3
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.0131083
• LogD (pH = 7.4): 4.509515
• Log P: 4.519187