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

• ChemBase编号: 652327
• 分子式: C25H22ClN5S2
• 平均质量: 492.05868
• 单一同位素质量: 491.10051541
• SMILES: n1(c(nnc1SCc1ccncc1)CN(Cc1sc2c(c1)cccc2)C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)n1c(nnc1SCc1ccncc1)CN(Cc1cc2c(s1)cccc2)C
• InChI: InChI=1S/C25H22ClN5S2/c1-30(15-22-13-19-5-2-3-8-23(19)33-22)16-24-28-29-25(32-17-18-9-11-27-12-10-18)31(24)21-7-4-6-20(26)14-21/h2-14H,15-17H2,1H3
• InChIKey: LZDBNMKVSDFRQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.4377575
• LogD (pH = 7.4): 5.749261
• Log P: 5.8429937
• 摩尔折射率: 149.371 cm^3
• 极化性: 54.825596 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.22
• LOG S: -6.9
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 8