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

• ChemBase编号: 582620
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: n1(c(nnc1C1CCN(C(=O)c2noc(c2)C)CC1)CN1CCCC1)C1CC1
• Canonical SMILES: O=C(c1noc(c1)C)N1CCC(CC1)c1nnc(n1C1CC1)CN1CCCC1
• InChI: InChI=1S/C20H28N6O2/c1-14-12-17(23-28-14)20(27)25-10-6-15(7-11-25)19-22-21-18(26(19)16-4-5-16)13-24-8-2-3-9-24/h12,15-16H,2-11,13H2,1H3
• InChIKey: NRGUVDRGHBFMGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9126304
• LogD (pH = 7.4): 0.4843217
• Log P: 0.6446418
• 摩尔折射率: 108.076 cm^3
• 极化性: 39.692665 Å^3
• 极化表面积: 80.29 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: -0.67
• LOG S: -2.74
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 5