(5R)-5-[1-(5-chloro-2-methoxyphenyl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]pyrrolidin-2-one

• ChemBase编号: 376073
• 分子式: C16H19ClN4O2
• 平均质量: 334.80066
• 单一同位素质量: 334.11965355
• SMILES: n1(c(nc(n1)C(C)C)[C@@H]1NC(=O)CC1)c1cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1n1nc(nc1[C@H]1CCC(=O)N1)C(C)C)Cl
• InChI: InChI=1S/C16H19ClN4O2/c1-9(2)15-19-16(11-5-7-14(22)18-11)21(20-15)12-8-10(17)4-6-13(12)23-3/h4,6,8-9,11H,5,7H2,1-3H3,(H,18,22)/t11-/m1/s1
• InChIKey: IBYOSAMKGBYAHN-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: (5R)-5-[1-(5-chloro-2-methoxyphenyl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]pyrrolidin-2-one
• IUPAC传统名: (5R)-5-[2-(5-chloro-2-methoxyphenyl)-5-isopropyl-1,2,4-triazol-3-yl]pyrrolidin-2-one
• 别名: (5R)-5-[1-(5-chloro-2-methoxyphenyl)-3-isopropyl-1H-1,2,4-triazol-5-yl]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 10.89403
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9220755
• LogD (pH = 7.4): 2.921959
• Log P: 2.9220862
• 摩尔折射率: 88.5724 cm^3
• 极化性: 34.222725 Å^3
• 极化表面积: 69.04 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: 1
• Log P: 2.12
• LOG S: -3.45
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4