1-[(2S)-2-[1-butyl-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 646153
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: n1c(n(nc1C1(CC1)c1ccccc1)CCCC)[C@H]1N(C(=O)CC)CCC1
• Canonical SMILES: CCCCn1nc(nc1[C@@H]1CCCN1C(=O)CC)C1(CC1)c1ccccc1
• InChI: InChI=1S/C22H30N4O/c1-3-5-16-26-20(18-12-9-15-25(18)19(27)4-2)23-21(24-26)22(13-14-22)17-10-7-6-8-11-17/h6-8,10-11,18H,3-5,9,12-16H2,1-2H3/t18-/m0/s1
• InChIKey: YRLXQAJIEJIOSH-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S)-2-[1-butyl-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 1-[(2S)-2-[2-butyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]propan-1-one
• 别名: 1-butyl-3-(1-phenylcyclopropyl)-5-[(2S)-1-propionylpyrrolidin-2-yl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.520832
• LogD (pH = 7.4): 4.520846
• Log P: 4.520846
• 摩尔折射率: 129.1772 cm^3
• 极化性: 41.212826 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.27
• LOG S: -4.66
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7