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

• ChemBase编号: 609645
• 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(Cc2onc(c2)C)CC1)C1CC1)Cn1ncnc1
• Canonical SMILES: Cc1noc(c1)CN1CCC(CC1)c1nnc(n1C1CC1)Cn1cncn1
• InChI: InChI=1S/C18H24N8O/c1-13-8-16(27-23-13)9-24-6-4-14(5-7-24)18-22-21-17(26(18)15-2-3-15)10-25-12-19-11-20-25/h8,11-12,14-15H,2-7,9-10H2,1H3
• InChIKey: YZACOCOWNWQLTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.4368594
• LogD (pH = 7.4): -0.6983058
• Log P: -0.12737492
• 摩尔折射率: 114.0446 cm^3
• 极化性: 37.423275 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: -0.97
• LOG S: -1.36
• 极化表面积: 90.69 Å^2
• 可自由旋转的化学键: 6