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

• ChemBase编号: 330663
• 分子式: C32H32N6O3S
• 平均质量: 580.69988
• 单一同位素质量: 580.22565991
• SMILES: n1(c(nnc1CNC(=O)Cn1nc(c2c(c1=O)cccc2)Cc1ccccc1)SCC1OCCC1)Cc1ccccc1
• Canonical SMILES: O=C(Cn1nc(Cc2ccccc2)c2c(c1=O)cccc2)NCc1nnc(n1Cc1ccccc1)SCC1CCCO1
• InChI: InChI=1S/C32H32N6O3S/c39-30(21-38-31(40)27-16-8-7-15-26(27)28(36-38)18-23-10-3-1-4-11-23)33-19-29-34-35-32(42-22-25-14-9-17-41-25)37(29)20-24-12-5-2-6-13-24/h1-8,10-13,15-16,25H,9,14,17-22H2,(H,33,39)
• InChIKey: KCFQQEKMOFJTMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-benzyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)acetamide
• IUPAC传统名: 2-(4-benzyl-1-oxophthalazin-2-yl)-N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)acetamide
• 别名: 2-(4-benzyl-1-oxo-2(1H)-phthalazinyl)-N-({4-benzyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.763092
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.9259784
• LogD (pH = 7.4): 3.9260025
• Log P: 3.9260046
• 摩尔折射率: 165.7284 cm^3
• 极化性: 62.284233 Å^3
• 极化表面积: 101.71 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.1
• LOG S: -7.54
• 极化表面积: 103.93 Å^2
• 可自由旋转的化学键: 11