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

• ChemBase编号: 605042
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n1c(onc1C)c1cc(N2CCC(Cn3nnc(c3)C3CC3)CC2)ncc1
• Canonical SMILES: Cc1noc(n1)c1ccnc(c1)N1CCC(CC1)Cn1nnc(c1)C1CC1
• InChI: InChI=1S/C19H23N7O/c1-13-21-19(27-23-13)16-4-7-20-18(10-16)25-8-5-14(6-9-25)11-26-12-17(22-24-26)15-2-3-15/h4,7,10,12,14-15H,2-3,5-6,8-9,11H2,1H3
• InChIKey: GPZSJEWLWQVBBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.9578018
• LogD (pH = 7.4): 2.9635186
• Log P: 2.963592
• 摩尔折射率: 124.5754 cm^3
• 极化性: 38.22861 Å^3
• 极化表面积: 85.76 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: 6
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.48
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 5