3-[(4-hydroxyphenyl)methyl]-4-[(1S)-1-phenylethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 650889
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: n1(c(n[nH]c1=O)Cc1ccc(cc1)O)[C@H](c1ccccc1)C
• Canonical SMILES: Oc1ccc(cc1)Cc1n[nH]c(=O)n1[C@H](c1ccccc1)C
• InChI: InChI=1S/C17H17N3O2/c1-12(14-5-3-2-4-6-14)20-16(18-19-17(20)22)11-13-7-9-15(21)10-8-13/h2-10,12,21H,11H2,1H3,(H,19,22)/t12-/m0/s1
• InChIKey: VTZNGFAULDWKJN-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-hydroxyphenyl)methyl]-4-[(1S)-1-phenylethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[(4-hydroxyphenyl)methyl]-4-[(1S)-1-phenylethyl]-2H-1,2,4-triazol-3-one
• 别名: 5-(4-hydroxybenzyl)-4-[(1S)-1-phenylethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.456525
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.335593
• LogD (pH = 7.4): 3.331888
• Log P: 3.3356402
• 摩尔折射率: 83.7965 cm^3
• 极化性: 32.07062 Å^3
• 极化表面积: 64.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.03
• LOG S: -3.36
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 4