[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl](methyl){[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}amine

• ChemBase编号: 727771
• 分子式: C14H22N6OS
• 平均质量: 322.42908
• 单一同位素质量: 322.15758035
• SMILES: c1(ncc(s1)CN(Cc1n(cnn1)CC)C)N1CCOCC1
• Canonical SMILES: CCn1cnnc1CN(Cc1cnc(s1)N1CCOCC1)C
• InChI: InChI=1S/C14H22N6OS/c1-3-19-11-16-17-13(19)10-18(2)9-12-8-15-14(22-12)20-4-6-21-7-5-20/h8,11H,3-7,9-10H2,1-2H3
• InChIKey: CBNLCUXIGDZAHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-ethyl-4H-1,2,4-triazol-3-yl)methyl](methyl){[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}amine
• IUPAC传统名: [(4-ethyl-1,2,4-triazol-3-yl)methyl](methyl){[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}amine
• 别名: 1-(4-ethyl-4H-1,2,4-triazol-3-yl)-N-methyl-N-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.16874132
• LogD (pH = 7.4): 0.57035935
• Log P: 0.5788701
• 摩尔折射率: 89.3255 cm^3
• 极化性: 32.79754 Å^3
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.46
• LOG S: -1.46
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 6