5-{1-[3-(2-methyl-1H-imidazol-1-yl)propyl]pyrrolidin-2-yl}-3-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase编号: 566516
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: n1c(onc1C(C)C)C1N(CCCn2c(ncc2)C)CCC1
• Canonical SMILES: CC(c1noc(n1)C1CCCN1CCCn1ccnc1C)C
• InChI: InChI=1S/C16H25N5O/c1-12(2)15-18-16(22-19-15)14-6-4-8-21(14)10-5-9-20-11-7-17-13(20)3/h7,11-12,14H,4-6,8-10H2,1-3H3
• InChIKey: MRGJEAUIDPYCBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[3-(2-methyl-1H-imidazol-1-yl)propyl]pyrrolidin-2-yl}-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-isopropyl-5-{1-[3-(2-methylimidazol-1-yl)propyl]pyrrolidin-2-yl}-1,2,4-oxadiazole
• 别名: 3-isopropyl-5-{1-[3-(2-methyl-1H-imidazol-1-yl)propyl]-2-pyrrolidinyl}-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8995777
• LogD (pH = 7.4): 1.6296614
• Log P: 2.2948666
• 摩尔折射率: 86.9025 cm^3
• 极化性: 32.66972 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.94
• LOG S: -1.21
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6