4-(dimethyl-1,2-oxazol-4-yl)-3-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 422672
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: n1(c(n[nH]c1=O)CN1Cc2c(CC1)cccc2)c1c(onc1C)C
• Canonical SMILES: O=c1[nH]nc(n1c1c(C)noc1C)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C17H19N5O2/c1-11-16(12(2)24-20-11)22-15(18-19-17(22)23)10-21-8-7-13-5-3-4-6-14(13)9-21/h3-6H,7-10H2,1-2H3,(H,19,23)
• InChIKey: YRGRIIZOBWZMFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethyl-1,2-oxazol-4-yl)-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-(dimethyl-1,2-oxazol-4-yl)-2H-1,2,4-triazol-3-one
• 别名: 5-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-4-(3,5-dimethylisoxazol-4-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.072153
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4441363
• LogD (pH = 7.4): 1.6608715
• Log P: 1.6731131
• 摩尔折射率: 90.3743 cm^3
• 极化性: 33.553776 Å^3
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.22
• 极化表面积: 79.95 Å^2
• 可自由旋转的化学键: 3