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

• ChemBase编号: 378044
• 分子式: C24H29N5O2S
• 平均质量: 451.58436
• 单一同位素质量: 451.20419619
• SMILES: n1(c(nnc1CNC(=O)C1CC(OCC1)(C)C)SCc1ccncc1)Cc1ccccc1
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)NCc1nnc(n1Cc1ccccc1)SCc1ccncc1
• InChI: InChI=1S/C24H29N5O2S/c1-24(2)14-20(10-13-31-24)22(30)26-15-21-27-28-23(32-17-19-8-11-25-12-9-19)29(21)16-18-6-4-3-5-7-18/h3-9,11-12,20H,10,13-17H2,1-2H3,(H,26,30)
• InChIKey: MMFXSUQDUGXLRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.192363
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5819957
• LogD (pH = 7.4): 2.6922421
• Log P: 2.6939023
• 摩尔折射率: 128.5273 cm^3
• 极化性: 48.970535 Å^3
• 极化表面积: 81.93 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: 6
• 质子供体: 1
• Log P: 0.43
• LOG S: -4.77
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 8