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

• ChemBase编号: 594785
• 分子式: C22H28N6O2S
• 平均质量: 440.56172
• 单一同位素质量: 440.19944517
• SMILES: n1(c(nnc1CNC(=O)CCn1nc(cc1)C)SCC1OCCC1)Cc1ccccc1
• Canonical SMILES: O=C(CCn1ccc(n1)C)NCc1nnc(n1Cc1ccccc1)SCC1CCCO1
• InChI: InChI=1S/C22H28N6O2S/c1-17-9-11-27(26-17)12-10-21(29)23-14-20-24-25-22(31-16-19-8-5-13-30-19)28(20)15-18-6-3-2-4-7-18/h2-4,6-7,9,11,19H,5,8,10,12-16H2,1H3,(H,23,29)
• InChIKey: NJDZGRYUFRUKAW-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-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)-3-(3-methylpyrazol-1-yl)propanamide
• 别名: N-({4-benzyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-3-(3-methyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.2508135
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8013422
• LogD (pH = 7.4): 1.802429
• Log P: 1.8024434
• 摩尔折射率: 134.3658 cm^3
• 极化性: 46.613655 Å^3
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.6
• LOG S: -5.21
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 10