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

• ChemBase编号: 350615
• 分子式: C25H25ClN6OS
• 平均质量: 493.0236
• 单一同位素质量: 492.14990813
• SMILES: n1(c(nnc1SCc1ccncc1)CN(Cc1ccc(NC(=O)C)cc1)C)c1cc(Cl)ccc1
• Canonical SMILES: CN(Cc1nnc(n1c1cccc(c1)Cl)SCc1ccncc1)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C25H25ClN6OS/c1-18(33)28-22-8-6-19(7-9-22)15-31(2)16-24-29-30-25(34-17-20-10-12-27-13-11-20)32(24)23-5-3-4-21(26)14-23/h3-14H,15-17H2,1-2H3,(H,28,33)
• InChIKey: JWMOPOOMTMJULO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.355078
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0044572
• LogD (pH = 7.4): 4.028635
• Log P: 4.07224
• 摩尔折射率: 151.1098 cm^3
• 极化性: 53.523235 Å^3
• 极化表面积: 75.94 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: 2.21
• LOG S: -6.46
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 9