3-{[3-cyclopropyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-4-(propan-2-yl)piperazin-2-one

• ChemBase编号: 638141
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: n1(c(nc(n1)C1CC1)CC1N(C(C)C)CCNC1=O)c1ncccc1
• Canonical SMILES: O=C1NCCN(C1Cc1nc(nn1c1ccccn1)C1CC1)C(C)C
• InChI: InChI=1S/C18H24N6O/c1-12(2)23-10-9-20-18(25)14(23)11-16-21-17(13-6-7-13)22-24(16)15-5-3-4-8-19-15/h3-5,8,12-14H,6-7,9-11H2,1-2H3,(H,20,25)
• InChIKey: HVULJSGCJJIZFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-cyclopropyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-4-(propan-2-yl)piperazin-2-one
• IUPAC传统名: 3-{[5-cyclopropyl-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]methyl}-4-isopropylpiperazin-2-one
• 别名: 3-[(3-cyclopropyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-4-isopropylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.891713
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2745285
• LogD (pH = 7.4): 1.942265
• Log P: 1.9630024
• 摩尔折射率: 96.0903 cm^3
• 极化性: 36.418617 Å^3
• 极化表面积: 75.94 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: 5
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.77
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5