N,N-dimethyl-3-[2-(morpholin-4-ylmethyl)phenyl]-1H-1,2,4-triazol-5-amine

• ChemBase编号: 700216
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: n1c([nH]nc1c1c(CN2CCOCC2)cccc1)N(C)C
• Canonical SMILES: CN(c1[nH]nc(n1)c1ccccc1CN1CCOCC1)C
• InChI: InChI=1S/C15H21N5O/c1-19(2)15-16-14(17-18-15)13-6-4-3-5-12(13)11-20-7-9-21-10-8-20/h3-6H,7-11H2,1-2H3,(H,16,17,18)
• InChIKey: DPHUJGCNDNEWKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[2-(morpholin-4-ylmethyl)phenyl]-1H-1,2,4-triazol-5-amine
• IUPAC传统名: N,N-dimethyl-5-[2-(morpholin-4-ylmethyl)phenyl]-2H-1,2,4-triazol-3-amine
• 别名: N,N-dimethyl-3-[2-(morpholin-4-ylmethyl)phenyl]-1H-1,2,4-triazol-5-amine

理论计算性质

JChem

• Acid pKa: 9.860688
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1164981
• LogD (pH = 7.4): 2.4038916
• Log P: 2.5225205
• 摩尔折射率: 95.8497 cm^3
• 极化性: 32.03552 Å^3
• 极化表面积: 57.28 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: 1
• Log P: 0.45
• LOG S: -0.67
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 4