3-(1-methyl-1H-1,2,3-triazol-4-yl)-1-(pyridin-3-ylmethyl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea

• ChemBase编号: 516946
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(nnn(c1)C)NC(=O)N(C1c2c(CCC1)cccc2)Cc1cnccc1
• Canonical SMILES: Cn1nnc(c1)NC(=O)N(C1CCCc2c1cccc2)Cc1cccnc1
• InChI: InChI=1S/C20H22N6O/c1-25-14-19(23-24-25)22-20(27)26(13-15-6-5-11-21-12-15)18-10-4-8-16-7-2-3-9-17(16)18/h2-3,5-7,9,11-12,14,18H,4,8,10,13H2,1H3,(H,22,27)
• InChIKey: SENLCGLYQHRIQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-1,2,3-triazol-4-yl)-1-(pyridin-3-ylmethyl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
• IUPAC传统名: 3-(1-methyl-1,2,3-triazol-4-yl)-1-(pyridin-3-ylmethyl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
• 别名: N'-(1-methyl-1H-1,2,3-triazol-4-yl)-N-(pyridin-3-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)urea

理论计算性质

JChem

• Acid pKa: 10.845398
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.114063
• LogD (pH = 7.4): 3.1851146
• Log P: 3.1862712
• 摩尔折射率: 116.2151 cm^3
• 极化性: 38.887424 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -1.79
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4