3-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-1-{2-[2-(pyridin-2-yl)ethoxy]phenyl}urea

• ChemBase编号: 850622
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n1c(n(nc1C)CCNC(=O)Nc1c(OCCc2ncccc2)cccc1)C
• Canonical SMILES: O=C(Nc1ccccc1OCCc1ccccn1)NCCn1nc(nc1C)C
• InChI: InChI=1S/C20H24N6O2/c1-15-23-16(2)26(25-15)13-12-22-20(27)24-18-8-3-4-9-19(18)28-14-10-17-7-5-6-11-21-17/h3-9,11H,10,12-14H2,1-2H3,(H2,22,24,27)
• InChIKey: HPYAZJQYEXVJBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-1-{2-[2-(pyridin-2-yl)ethoxy]phenyl}urea
• IUPAC传统名: 3-[2-(dimethyl-1,2,4-triazol-1-yl)ethyl]-1-{2-[2-(pyridin-2-yl)ethoxy]phenyl}urea
• 别名: N-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-N'-[2-(2-pyridin-2-ylethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 11.9876585
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9387451
• LogD (pH = 7.4): 2.1259255
• Log P: 2.128975
• 摩尔折射率: 118.8221 cm^3
• 极化性: 40.220905 Å^3
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.13
• LOG S: -1.64
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 8