4-(1-{4-[3,5-dimethyl-1-(1H-1,2,3,4-tetrazol-5-yl)-1H-pyrazol-4-yl]phenyl}ethyl)morpholine

• ChemBase编号: 477414
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: n1(c2nnn[nH]2)nc(c(c1C)c1ccc(C(N2CCOCC2)C)cc1)C
• Canonical SMILES: CC(c1ccc(cc1)c1c(C)nn(c1C)c1[nH]nnn1)N1CCOCC1
• InChI: InChI=1S/C18H23N7O/c1-12-17(14(3)25(21-12)18-19-22-23-20-18)16-6-4-15(5-7-16)13(2)24-8-10-26-11-9-24/h4-7,13H,8-11H2,1-3H3,(H,19,20,22,23)
• InChIKey: ZXWMEVOKQAEGIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{4-[3,5-dimethyl-1-(1H-1,2,3,4-tetrazol-5-yl)-1H-pyrazol-4-yl]phenyl}ethyl)morpholine
• IUPAC传统名: 4-(1-{4-[3,5-dimethyl-1-(1H-1,2,3,4-tetrazol-5-yl)pyrazol-4-yl]phenyl}ethyl)morpholine
• 别名: 4-(1-{4-[3,5-dimethyl-1-(1H-tetrazol-5-yl)-1H-pyrazol-4-yl]phenyl}ethyl)morpholine

理论计算性质

JChem

• Acid pKa: 5.7457333
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.11659706
• LogD (pH = 7.4): 0.5236568
• Log P: 0.51942873
• 摩尔折射率: 103.067 cm^3
• 极化性: 38.808105 Å^3
• 极化表面积: 84.75 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: 6
• 质子供体: 1
• Log P: 0.83
• LOG S: -1.48
• 极化表面积: 84.75 Å^2
• 可自由旋转的化学键: 4