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

• ChemBase编号: 749087
• 分子式: C25H26N6O2S
• 平均质量: 474.57794
• 单一同位素质量: 474.1837951
• SMILES: n1(c(nnc1CNC(=O)c1c(n2nccc2)cccc1)SCC1OCCC1)Cc1ccccc1
• Canonical SMILES: O=C(c1ccccc1n1cccn1)NCc1nnc(n1Cc1ccccc1)SCC1CCCO1
• InChI: InChI=1S/C25H26N6O2S/c32-24(21-11-4-5-12-22(21)31-14-7-13-27-31)26-16-23-28-29-25(34-18-20-10-6-15-33-20)30(23)17-19-8-2-1-3-9-19/h1-5,7-9,11-14,20H,6,10,15-18H2,(H,26,32)
• InChIKey: IVZAIFDZCSISQC-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)-2-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)-2-(pyrazol-1-yl)benzamide
• 别名: N-({4-benzyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-2-(1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.939389
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.271536
• LogD (pH = 7.4): 3.2716174
• Log P: 3.2716186
• 摩尔折射率: 135.7048 cm^3
• 极化性: 51.21049 Å^3
• 极化表面积: 86.86 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: 7
• 质子供体: 1
• Log P: 2.36
• LOG S: -6.49
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 9