dimethyl[1-(3-{1-[(5-methylpyrazin-2-yl)methyl]-1H-1,2,3-triazol-4-yl}phenyl)ethyl]amine

• ChemBase编号: 710859
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: n1nc(cn1Cc1ncc(nc1)C)c1cc(C(N(C)C)C)ccc1
• Canonical SMILES: CN(C(c1cccc(c1)c1nnn(c1)Cc1cnc(cn1)C)C)C
• InChI: InChI=1S/C18H22N6/c1-13-9-20-17(10-19-13)11-24-12-18(21-22-24)16-7-5-6-15(8-16)14(2)23(3)4/h5-10,12,14H,11H2,1-4H3
• InChIKey: CMYRFSSJCVZKOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.393468
• LogD (pH = 7.4): 0.06804719
• Log P: 1.9132478
• 摩尔折射率: 105.4122 cm^3
• 极化性: 37.450893 Å^3
• 极化表面积: 59.73 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: 5
• 质子供体: 0
• Log P: 1.22
• LOG S: -1.58
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5