3-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-1-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)urea

• ChemBase编号: 389194
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(nnc([nH]1)CC)c1cc(NC(=O)N(Cc2ccncc2)CCOC)ccc1
• Canonical SMILES: COCCN(C(=O)Nc1cccc(c1)c1nnc([nH]1)CC)Cc1ccncc1
• InChI: InChI=1S/C20H24N6O2/c1-3-18-23-19(25-24-18)16-5-4-6-17(13-16)22-20(27)26(11-12-28-2)14-15-7-9-21-10-8-15/h4-10,13H,3,11-12,14H2,1-2H3,(H,22,27)(H,23,24,25)
• InChIKey: KPXXPMOEFXGMGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.397893
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4432034
• LogD (pH = 7.4): 1.5518429
• Log P: 1.5540371
• 摩尔折射率: 120.2305 cm^3
• 极化性: 41.06023 Å^3
• 极化表面积: 96.03 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: 0.54
• LOG S: -1.14
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 8