2-{3-[1-methyl-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl}pyridine

• ChemBase编号: 319390
• 分子式: C22H25N5
• 平均质量: 359.4674
• 单一同位素质量: 359.21099583
• SMILES: n1c(C2(CC2)c2ccccc2)nn(c1C1CN(c2ncccc2)CCC1)C
• Canonical SMILES: Cn1nc(nc1C1CCCN(C1)c1ccccn1)C1(CC1)c1ccccc1
• InChI: InChI=1S/C22H25N5/c1-26-20(17-8-7-15-27(16-17)19-11-5-6-14-23-19)24-21(25-26)22(12-13-22)18-9-3-2-4-10-18/h2-6,9-11,14,17H,7-8,12-13,15-16H2,1H3
• InChIKey: IPZZBHYZXWEFIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-methyl-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl}pyridine
• IUPAC传统名: 2-{3-[2-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine
• 别名: 2-{3-[1-methyl-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9014144
• LogD (pH = 7.4): 4.7701726
• Log P: 4.8144155
• 摩尔折射率: 129.9176 cm^3
• 极化性: 40.55893 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.19
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4