3-(1H-1,2,3-benzotriazol-5-yl)-1-cyclohexyl-1-(pyridin-2-ylmethyl)urea

• ChemBase编号: 456439
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: C(=O)(N(Cc1ncccc1)C1CCCCC1)Nc1cc2nn[nH]c2cc1
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1ccccn1)Nc1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C19H22N6O/c26-19(21-14-9-10-17-18(12-14)23-24-22-17)25(16-7-2-1-3-8-16)13-15-6-4-5-11-20-15/h4-6,9-12,16H,1-3,7-8,13H2,(H,21,26)(H,22,23,24)
• InChIKey: BKQDTUIMNHCDFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,2,3-benzotriazol-5-yl)-1-cyclohexyl-1-(pyridin-2-ylmethyl)urea
• IUPAC传统名: 3-(1H-1,2,3-benzotriazol-5-yl)-1-cyclohexyl-1-(pyridin-2-ylmethyl)urea
• 别名: N'-1H-1,2,3-benzotriazol-5-yl-N-cyclohexyl-N-(pyridin-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 8.606005
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0223844
• LogD (pH = 7.4): 3.0145566
• Log P: 3.0403423
• 摩尔折射率: 100.3389 cm^3
• 极化性: 38.79603 Å^3
• 极化表面积: 86.8 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: 2
• Log P: 2.42
• LOG S: -2.52
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4