1-cyclohexyl-3-[1-(propan-2-yl)-1H-1,2,3-triazol-4-yl]-1-(pyridin-2-ylmethyl)urea

• ChemBase编号: 758238
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(nnn(c1)C(C)C)NC(=O)N(Cc1ncccc1)C1CCCCC1
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1ccccn1)Nc1nnn(c1)C(C)C
• InChI: InChI=1S/C18H26N6O/c1-14(2)24-13-17(21-22-24)20-18(25)23(16-9-4-3-5-10-16)12-15-8-6-7-11-19-15/h6-8,11,13-14,16H,3-5,9-10,12H2,1-2H3,(H,20,25)
• InChIKey: XILVRLIRIRZOQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-[1-(propan-2-yl)-1H-1,2,3-triazol-4-yl]-1-(pyridin-2-ylmethyl)urea
• IUPAC传统名: 1-cyclohexyl-3-(1-isopropyl-1,2,3-triazol-4-yl)-1-(pyridin-2-ylmethyl)urea
• 别名: N-cyclohexyl-N'-(1-isopropyl-1H-1,2,3-triazol-4-yl)-N-(pyridin-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 10.850281
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1095073
• LogD (pH = 7.4): 3.1267576
• Log P: 3.1271305
• 摩尔折射率: 109.0801 cm^3
• 极化性: 36.747772 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.57
• LOG S: -1.74
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5