N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)thiophene-2-carboxamide

• ChemBase编号: 690124
• 分子式: C20H22N4O2S2
• 平均质量: 414.54428
• 单一同位素质量: 414.11841796
• SMILES: n1(c(nnc1CNC(=O)c1sccc1)SCC1OCCC1)Cc1ccccc1
• Canonical SMILES: O=C(c1cccs1)NCc1nnc(n1Cc1ccccc1)SCC1CCCO1
• InChI: InChI=1S/C20H22N4O2S2/c25-19(17-9-5-11-27-17)21-12-18-22-23-20(28-14-16-8-4-10-26-16)24(18)13-15-6-2-1-3-7-15/h1-3,5-7,9,11,16H,4,8,10,12-14H2,(H,21,25)
• InChIKey: KZBMJOQPPDCIBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)thiophene-2-carboxamide
• IUPAC传统名: N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)thiophene-2-carboxamide
• 别名: N-({4-benzyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-2-thiophenecarboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1
• Log P: 1.63
• LOG S: -5.3

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.978555
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0986552
• LogD (pH = 7.4): 3.098681
• Log P: 3.0986814
• 摩尔折射率: 114.233 cm^3
• 极化性: 42.82229 Å^3
• 极化表面积: 69.04 Å^2