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

• ChemBase编号: 458252
• 分子式: C21H26N6O2S
• 平均质量: 426.53514
• 单一同位素质量: 426.1837951
• SMILES: n1(c(nnc1CNC(=O)c1n(nc(c1)C)C)SCC1OCCC1)Cc1ccccc1
• Canonical SMILES: Cc1nn(c(c1)C(=O)NCc1nnc(n1Cc1ccccc1)SCC1CCCO1)C
• InChI: InChI=1S/C21H26N6O2S/c1-15-11-18(26(2)25-15)20(28)22-12-19-23-24-21(30-14-17-9-6-10-29-17)27(19)13-16-7-4-3-5-8-16/h3-5,7-8,11,17H,6,9-10,12-14H2,1-2H3,(H,22,28)
• InChIKey: XLONWRXCLJGCAC-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)-1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)-2,5-dimethylpyrazole-3-carboxamide
• 别名: N-({4-benzyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-1,3-dimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.275517
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6648816
• LogD (pH = 7.4): 1.6650294
• Log P: 1.6650313
• 摩尔折射率: 130.7155 cm^3
• 极化性: 44.49254 Å^3
• 极化表面积: 86.86 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: 7
• 质子供体: 1
• Log P: 0.68
• LOG S: -5.51
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 8