3-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]urea

• ChemBase编号: 426383
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)NC1CCN(Cc2cnccc2)CC1
• Canonical SMILES: O=C(Nc1nn(c(n1)C)C(C)C)NC1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C18H27N7O/c1-13(2)25-14(3)20-17(23-25)22-18(26)21-16-6-9-24(10-7-16)12-15-5-4-8-19-11-15/h4-5,8,11,13,16H,6-7,9-10,12H2,1-3H3,(H2,21,22,23,26)
• InChIKey: QFLKZKIMKGQXTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]urea
• IUPAC传统名: 3-(1-isopropyl-5-methyl-1,2,4-triazol-3-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]urea
• 别名: N-(1-isopropyl-5-methyl-1H-1,2,4-triazol-3-yl)-N'-[1-(pyridin-3-ylmethyl)piperidin-4-yl]urea

理论计算性质

JChem

• Acid pKa: 11.68495
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4428195
• LogD (pH = 7.4): 0.31134164
• Log P: 0.95126766
• 摩尔折射率: 114.0328 cm^3
• 极化性: 38.193245 Å^3
• 极化表面积: 87.97 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: 5
• 质子供体: 2
• Log P: 1.18
• LOG S: -1.51
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 5