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

• ChemBase编号: 700357
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: n1c(n(nc1c1c(CN2CCOCC2)cccc1)CC)N(C)C
• Canonical SMILES: CCn1nc(nc1N(C)C)c1ccccc1CN1CCOCC1
• InChI: InChI=1S/C17H25N5O/c1-4-22-17(20(2)3)18-16(19-22)15-8-6-5-7-14(15)13-21-9-11-23-12-10-21/h5-8H,4,9-13H2,1-3H3
• InChIKey: RSXRJGGCSRKPMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5065479
• LogD (pH = 7.4): 2.791863
• Log P: 2.9078915
• 摩尔折射率: 115.8143 cm^3
• 极化性: 35.63975 Å^3
• 极化表面积: 46.42 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: 4
• 质子供体: 0
• Log P: 1.11
• LOG S: -1.44
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 5