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

• ChemBase编号: 457406
• 分子式: C27H30N6O2S
• 平均质量: 502.6311
• 单一同位素质量: 502.21509523
• SMILES: n1(c(nnc1CNC(=O)c1cc(n2nc(cc2C)C)ccc1)SCC1OCCC1)Cc1ccccc1
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)C(=O)NCc1nnc(n1Cc1ccccc1)SCC1CCCO1
• InChI: InChI=1S/C27H30N6O2S/c1-19-14-20(2)33(31-19)23-11-6-10-22(15-23)26(34)28-16-25-29-30-27(36-18-24-12-7-13-35-24)32(25)17-21-8-4-3-5-9-21/h3-6,8-11,14-15,24H,7,12-13,16-18H2,1-2H3,(H,28,34)
• InChIKey: RDIFQUXNSDYFGM-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-(3,5-dimethyl-1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)-3-(3,5-dimethylpyrazol-1-yl)benzamide
• 别名: N-({4-benzyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-3-(3,5-dimethyl-1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.98732
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6012099
• LogD (pH = 7.4): 3.602533
• Log P: 3.60255
• 摩尔折射率: 145.446 cm^3
• 极化性: 54.729336 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: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.85
• LOG S: -7.6
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 9