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

• ChemBase编号: 444627
• 分子式: C25H23ClN6S
• 平均质量: 475.00832
• 单一同位素质量: 474.13934345
• SMILES: n1(c(nnc1SCc1ccncc1)CN(Cc1[nH]c2c(c1)cccc2)C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)n1c(nnc1SCc1ccncc1)CN(Cc1cc2c([nH]1)cccc2)C
• InChI: InChI=1S/C25H23ClN6S/c1-31(15-21-13-19-5-2-3-8-23(19)28-21)16-24-29-30-25(33-17-18-9-11-27-12-10-18)32(24)22-7-4-6-20(26)14-22/h2-14,28H,15-17H2,1H3
• InChIKey: QDDBLOGIDFDYLA-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}(1H-indol-2-ylmethyl)methylamine
• IUPAC传统名: {[4-(3-chlorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}(1H-indol-2-ylmethyl)methylamine
• 别名: ({4-(3-chlorophenyl)-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)(1H-indol-2-ylmethyl)methylamine

理论计算性质

JChem

• Acid pKa: 15.660671
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9362752
• LogD (pH = 7.4): 4.823102
• Log P: 4.8532925
• 摩尔折射率: 147.2108 cm^3
• 极化性: 53.877254 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.18
• LOG S: -6.93
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 8