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

• ChemBase编号: 859377
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(Cc2onc(c2)C)CCC1)C
• Canonical SMILES: Cc1noc(c1)CN1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C17H23N7O/c1-13-8-15(25-21-13)10-23-6-3-4-14(9-23)17-20-19-16(22(17)2)11-24-7-5-18-12-24/h5,7-8,12,14H,3-4,6,9-11H2,1-2H3
• InChIKey: JXQZGARMECNMKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine
• IUPAC传统名: 3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine
• 别名: 3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.1312442
• LogD (pH = 7.4): -0.89611006
• Log P: -0.07316636
• 摩尔折射率: 96.4534 cm^3
• 极化性: 35.331894 Å^3
• 极化表面积: 77.8 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: -0.19
• LOG S: -1.83
• 极化表面积: 77.8 Å^2
• 可自由旋转的化学键: 5