4-[(4-methoxyphenyl)methyl]-3-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 753962
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1(c(n[nH]c1=O)CN1Cc2c(CC1)cccc2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cn1c(n[nH]c1=O)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H22N4O2/c1-26-18-8-6-15(7-9-18)12-24-19(21-22-20(24)25)14-23-11-10-16-4-2-3-5-17(16)13-23/h2-9H,10-14H2,1H3,(H,22,25)
• InChIKey: DDSQQGHPQBFTLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methoxyphenyl)methyl]-3-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-[(4-methoxyphenyl)methyl]-2H-1,2,4-triazol-3-one
• 别名: 5-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-4-(4-methoxybenzyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.952809
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0903783
• LogD (pH = 7.4): 2.8574882
• Log P: 2.8864796
• 摩尔折射率: 100.4893 cm^3
• 极化性: 38.386024 Å^3
• 极化表面积: 57.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.62
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 5