1-(dimethyl-1,3-oxazole-5-carbonyl)-4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 826138
• 分子式: C19H25N7O2
• 平均质量: 383.4475
• 单一同位素质量: 383.20697308
• SMILES: c1(C(=O)N2CCC(c3n(c(nn3)Cn3cncc3)CC)CC2)c(nc(o1)C)C
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1oc(nc1C)C)Cn1cncc1
• InChI: InChI=1S/C19H25N7O2/c1-4-26-16(11-24-10-7-20-12-24)22-23-18(26)15-5-8-25(9-6-15)19(27)17-13(2)21-14(3)28-17/h7,10,12,15H,4-6,8-9,11H2,1-3H3
• InChIKey: JWUFWXOPRPNNIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethyl-1,3-oxazole-5-carbonyl)-4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(dimethyl-1,3-oxazole-5-carbonyl)-4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-[(2,4-dimethyl-1,3-oxazol-5-yl)carbonyl]-4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-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): -1.3407278
• LogD (pH = 7.4): -0.8759687
• Log P: -0.8152595
• 摩尔折射率: 105.3932 cm^3
• 极化性: 38.537987 Å^3
• 极化表面积: 94.87 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: -1.36
• LOG S: -2.14
• 极化表面积: 94.87 Å^2
• 可自由旋转的化学键: 5