4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperidine

• ChemBase编号: 326841
• 分子式: C19H25N7O2
• 平均质量: 383.4475
• 单一同位素质量: 383.20697308
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2noc(c2)C(C)C)CC1)C)Cn1nccc1
• Canonical SMILES: O=C(c1noc(c1)C(C)C)N1CCC(CC1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C19H25N7O2/c1-13(2)16-11-15(23-28-16)19(27)25-9-5-14(6-10-25)18-22-21-17(24(18)3)12-26-8-4-7-20-26/h4,7-8,11,13-14H,5-6,9-10,12H2,1-3H3
• InChIKey: AGHPSPLOHBSEJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperidine
• IUPAC传统名: 1-(5-isopropyl-1,2-oxazole-3-carbonyl)-4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-[(5-isopropylisoxazol-3-yl)carbonyl]-4-[4-methyl-5-(1H-pyrazol-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): 0.87142146
• LogD (pH = 7.4): 0.8717078
• Log P: 0.87171143
• 摩尔折射率: 117.2927 cm^3
• 极化性: 38.60804 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: -0.36
• LOG S: -3.0
• 极化表面积: 94.87 Å^2
• 可自由旋转的化学键: 5