1-{[3-(cyclopropylmethyl)-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}pyrrolidin-2-one

• ChemBase编号: 768724
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: c1(n(nc(n1)CC1CC1)C1CCN(CC1)C)CN1C(=O)CCC1
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1CN1CCCC1=O)CC1CC1
• InChI: InChI=1S/C17H27N5O/c1-20-9-6-14(7-10-20)22-16(12-21-8-2-3-17(21)23)18-15(19-22)11-13-4-5-13/h13-14H,2-12H2,1H3
• InChIKey: LFEHLXJKDXIPLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(cyclopropylmethyl)-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}pyrrolidin-2-one
• IUPAC传统名: 1-{[5-(cyclopropylmethyl)-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl}pyrrolidin-2-one
• 别名: 1-{[3-(cyclopropylmethyl)-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]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): -2.2831306
• LogD (pH = 7.4): -0.519848
• Log P: 0.71851885
• 摩尔折射率: 101.2215 cm^3
• 极化性: 34.27438 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 0.66
• LOG S: -2.08
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5