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

• ChemBase编号: 446297
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)NCC1CN(c2ccccc2)CC1
• Canonical SMILES: O=C(Nc1nn(c(n1)C)C(C)C)NCC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C18H26N6O/c1-13(2)24-14(3)20-17(22-24)21-18(25)19-11-15-9-10-23(12-15)16-7-5-4-6-8-16/h4-8,13,15H,9-12H2,1-3H3,(H2,19,21,22,25)
• InChIKey: BMEPYVGLKFDPBU-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-phenylpyrrolidin-3-yl)methyl]urea
• IUPAC传统名: 3-(1-isopropyl-5-methyl-1,2,4-triazol-3-yl)-1-[(1-phenylpyrrolidin-3-yl)methyl]urea
• 别名: N-(1-isopropyl-5-methyl-1H-1,2,4-triazol-3-yl)-N'-[(1-phenylpyrrolidin-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 11.690748
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.241462
• LogD (pH = 7.4): 2.390874
• Log P: 2.393176
• 摩尔折射率: 112.1938 cm^3
• 极化性: 36.86247 Å^3
• 极化表面积: 75.08 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: 3
• 质子供体: 2
• Log P: 3.06
• LOG S: -4.32
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5