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

• ChemBase编号: 634229
• 分子式: C25H26N6O2S
• 平均质量: 474.57794
• 单一同位素质量: 474.1837951
• SMILES: n1(c(nnc1CNC(=O)c1cc(n[nH]1)c1ccccc1)SCC1OCCC1)Cc1ccccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1)NCc1nnc(n1Cc1ccccc1)SCC1CCCO1
• InChI: InChI=1S/C25H26N6O2S/c32-24(22-14-21(27-28-22)19-10-5-2-6-11-19)26-15-23-29-30-25(34-17-20-12-7-13-33-20)31(23)16-18-8-3-1-4-9-18/h1-6,8-11,14,20H,7,12-13,15-17H2,(H,26,32)(H,27,28)
• InChIKey: OWYSCRAELJIFJZ-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)-3-phenyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)-5-phenyl-2H-pyrazole-3-carboxamide
• 别名: N-({4-benzyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-3-phenyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.398687
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4429617
• LogD (pH = 7.4): 3.4388323
• Log P: 3.4430609
• 摩尔折射率: 135.6722 cm^3
• 极化性: 51.89105 Å^3
• 极化表面积: 97.72 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: 2
• Log P: 3.19
• LOG S: -6.67
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 9