1-cyclopropanecarbonyl-2-[3-methyl-1-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]piperidine

• ChemBase编号: 355754
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(n(nc(n1)C)c1cc(ccc1)C)C1N(C(=O)C2CC2)CCCC1
• Canonical SMILES: Cc1cccc(c1)n1nc(nc1C1CCCCN1C(=O)C1CC1)C
• InChI: InChI=1S/C19H24N4O/c1-13-6-5-7-16(12-13)23-18(20-14(2)21-23)17-8-3-4-11-22(17)19(24)15-9-10-15/h5-7,12,15,17H,3-4,8-11H2,1-2H3
• InChIKey: PBZLSRLFTNEXRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropanecarbonyl-2-[3-methyl-1-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]piperidine
• IUPAC传统名: 1-cyclopropanecarbonyl-2-[5-methyl-2-(3-methylphenyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(cyclopropylcarbonyl)-2-[3-methyl-1-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4331906
• LogD (pH = 7.4): 3.433204
• Log P: 3.4332042
• 摩尔折射率: 94.6868 cm^3
• 极化性: 36.370373 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.46
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3