5-(3-methoxyphenyl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1,2,4-triazin-3-amine

• ChemBase编号: 531613
• 分子式: C16H17N7O
• 平均质量: 323.35248
• 单一同位素质量: 323.1494582
• SMILES: n12c(nnc1CCC2)CNc1nc(c2cc(OC)ccc2)cnn1
• Canonical SMILES: COc1cccc(c1)c1cnnc(n1)NCc1nnc2n1CCC2
• InChI: InChI=1S/C16H17N7O/c1-24-12-5-2-4-11(8-12)13-9-18-22-16(19-13)17-10-15-21-20-14-6-3-7-23(14)15/h2,4-5,8-9H,3,6-7,10H2,1H3,(H,17,19,22)
• InChIKey: OHSPRJDFWMPCNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methoxyphenyl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(3-methoxyphenyl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1,2,4-triazin-3-amine
• 别名: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 11.110131
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.38893184
• LogD (pH = 7.4): 0.38930893
• Log P: 0.3893957
• 摩尔折射率: 93.2961 cm^3
• 极化性: 34.27639 Å^3
• 极化表面积: 90.64 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: 7
• 质子供体: 1
• Log P: 0.36
• LOG S: -3.91
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 4