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

• ChemBase编号: 625923
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: n1(c(nnc1C1CCN(Cc2onc(c2)C)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: Cc1noc(c1)CN1CCC(CC1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C18H25N7O/c1-13-10-16(26-22-13)11-24-7-4-15(5-8-24)18-21-20-17(23(18)3)12-25-9-6-19-14(25)2/h6,9-10,15H,4-5,7-8,11-12H2,1-3H3
• InChIKey: MKOPMGUBUHLWML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.4299996
• LogD (pH = 7.4): -0.9068543
• Log P: -0.106009096
• 摩尔折射率: 101.0481 cm^3
• 极化性: 37.091583 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: -0.22
• LOG S: -1.91
• 极化表面积: 77.8 Å^2
• 可自由旋转的化学键: 5