N-{[4-(2-methylpropyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}naphthalene-1-carboxamide

• ChemBase编号: 572943
• 分子式: C24H25N5OS
• 平均质量: 431.5532
• 单一同位素质量: 431.17798145
• SMILES: n1(c(nnc1CNC(=O)c1c2c(ccc1)cccc2)SCc1ccncc1)CC(C)C
• Canonical SMILES: CC(Cn1c(CNC(=O)c2cccc3c2cccc3)nnc1SCc1ccncc1)C
• InChI: InChI=1S/C24H25N5OS/c1-17(2)15-29-22(27-28-24(29)31-16-18-10-12-25-13-11-18)14-26-23(30)21-9-5-7-19-6-3-4-8-20(19)21/h3-13,17H,14-16H2,1-2H3,(H,26,30)
• InChIKey: BOFXNWOTPJEBMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2-methylpropyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}naphthalene-1-carboxamide
• IUPAC传统名: N-{[4-(2-methylpropyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}naphthalene-1-carboxamide
• 别名: N-({4-isobutyl-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-1-naphthamide

理论计算性质

JChem

• Acid pKa: 15.214444
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8273177
• LogD (pH = 7.4): 3.9375665
• Log P: 3.939226
• 摩尔折射率: 126.9719 cm^3
• 极化性: 48.94203 Å^3
• 极化表面积: 72.7 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: 2.7
• LOG S: -6.83
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7