1-cyclopentyl-4-({[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl](methyl)amino}methyl)pyrrolidin-2-one

• ChemBase编号: 658189
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: N1(C(=O)CC(C1)CN(Cc1ncnn1CC)C)C1CCCC1
• Canonical SMILES: CCn1ncnc1CN(CC1CC(=O)N(C1)C1CCCC1)C
• InChI: InChI=1S/C16H27N5O/c1-3-21-15(17-12-18-21)11-19(2)9-13-8-16(22)20(10-13)14-6-4-5-7-14/h12-14H,3-11H2,1-2H3
• InChIKey: NMNDGVOSSFRQMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-({[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl](methyl)amino}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-cyclopentyl-4-({[(2-ethyl-1,2,4-triazol-3-yl)methyl](methyl)amino}methyl)pyrrolidin-2-one
• 别名: 1-cyclopentyl-4-{[[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl](methyl)amino]methyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.915926
• LogD (pH = 7.4): 0.4335408
• Log P: 0.57315403
• 摩尔折射率: 98.3618 cm^3
• 极化性: 33.238228 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 0.81
• LOG S: -2.12
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6