4-{3-[1-ethyl-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]phenyl}morpholine

• ChemBase编号: 606953
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1c(n(nc1c1ccncc1)CC)c1cc(N2CCOCC2)ccc1
• Canonical SMILES: CCn1nc(nc1c1cccc(c1)N1CCOCC1)c1ccncc1
• InChI: InChI=1S/C19H21N5O/c1-2-24-19(21-18(22-24)15-6-8-20-9-7-15)16-4-3-5-17(14-16)23-10-12-25-13-11-23/h3-9,14H,2,10-13H2,1H3
• InChIKey: YKLYSFYJMCZDSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1044993
• LogD (pH = 7.4): 3.1056533
• Log P: 3.105668
• 摩尔折射率: 130.743 cm^3
• 极化性: 37.97824 Å^3
• 极化表面积: 56.07 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: 4
• 质子供体: 0
• Log P: 2.53
• LOG S: -3.81
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 4