4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidine

• ChemBase编号: 847255
• 分子式: C18H24N8O
• 平均质量: 368.43616
• 单一同位素质量: 368.20730743
• SMILES: c1(n(c(nn1)C1CCN(Cc2nnc(o2)C)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: Cc1nnc(o1)CN1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C18H24N8O/c1-13-20-22-17(27-13)12-24-9-5-14(6-10-24)18-23-21-16(26(18)15-3-4-15)11-25-8-2-7-19-25/h2,7-8,14-15H,3-6,9-12H2,1H3
• InChIKey: KDLIKLMJXJAEHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidine
• 别名: 4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.0810702
• LogD (pH = 7.4): -0.7953927
• Log P: -0.67910105
• 摩尔折射率: 113.6528 cm^3
• 极化性: 37.433243 Å^3
• 极化表面积: 90.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.0
• LOG S: -2.19
• 极化表面积: 90.69 Å^2
• 可自由旋转的化学键: 6