1-methyl-3-(2-methyl-2H-1,2,3-benzotriazol-4-yl)-1-[1-(pyridin-3-yl)pentyl]urea

• ChemBase编号: 852631
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c12nn(nc1cccc2NC(=O)N(C(c1cnccc1)CCCC)C)C
• Canonical SMILES: CCCCC(N(C(=O)Nc1cccc2c1nn(n2)C)C)c1cccnc1
• InChI: InChI=1S/C19H24N6O/c1-4-5-11-17(14-8-7-12-20-13-14)24(2)19(26)21-15-9-6-10-16-18(15)23-25(3)22-16/h6-10,12-13,17H,4-5,11H2,1-3H3,(H,21,26)
• InChIKey: PNRBFDNBZUDWSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(2-methyl-2H-1,2,3-benzotriazol-4-yl)-1-[1-(pyridin-3-yl)pentyl]urea
• IUPAC传统名: 1-methyl-3-(2-methyl-1,2,3-benzotriazol-4-yl)-1-[1-(pyridin-3-yl)pentyl]urea
• 别名: N-methyl-N'-(2-methyl-2H-1,2,3-benzotriazol-4-yl)-N-(1-pyridin-3-ylpentyl)urea

理论计算性质

JChem

• Acid pKa: 11.383684
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1045692
• LogD (pH = 7.4): 3.1721401
• Log P: 3.1731355
• 摩尔折射率: 113.5298 cm^3
• 极化性: 39.444637 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -2.62
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6