1-(3,4-dimethoxyphenyl)-2-[3-methyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]ethan-1-amine

• ChemBase编号: 525009
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1(c(nc(n1)C)CC(c1cc(c(cc1)OC)OC)N)c1ncccc1
• Canonical SMILES: COc1cc(ccc1OC)C(Cc1nc(nn1c1ccccn1)C)N
• InChI: InChI=1S/C18H21N5O2/c1-12-21-18(23(22-12)17-6-4-5-9-20-17)11-14(19)13-7-8-15(24-2)16(10-13)25-3/h4-10,14H,11,19H2,1-3H3
• InChIKey: UEZKYXAYKFEUQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dimethoxyphenyl)-2-[3-methyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]ethan-1-amine
• IUPAC传统名: 1-(3,4-dimethoxyphenyl)-2-[5-methyl-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]ethanamine
• 别名: 1-(3,4-dimethoxyphenyl)-2-(3-methyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0150043
• LogD (pH = 7.4): 0.15460011
• Log P: 2.1130135
• 摩尔折射率: 96.0838 cm^3
• 极化性: 36.477737 Å^3
• 极化表面积: 88.08 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: 6
• 质子供体: 1
• Log P: 1.34
• LOG S: -1.81
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 6