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

• ChemBase编号: 833892
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n1c(n(nc1c1cc(n2nc(cc2C)C)ccc1)C)N1CCOCC1
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)c1nn(c(n1)N1CCOCC1)C
• InChI: InChI=1S/C18H22N6O/c1-13-11-14(2)24(20-13)16-6-4-5-15(12-16)17-19-18(22(3)21-17)23-7-9-25-10-8-23/h4-6,11-12H,7-10H2,1-3H3
• InChIKey: BKIJFCJBKXCXPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.976285
• LogD (pH = 7.4): 2.9776645
• Log P: 2.977682
• 摩尔折射率: 120.6259 cm^3
• 极化性: 37.350307 Å^3
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.08
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 3