[(4-ethyl-5-{1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]dimethylamine

• ChemBase编号: 505194
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: n1(c(nnc1C1CCN(C(=O)c2noc(c2)C(C)C)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1noc(c1)C(C)C)CN(C)C
• InChI: InChI=1S/C19H30N6O2/c1-6-25-17(12-23(4)5)20-21-18(25)14-7-9-24(10-8-14)19(26)15-11-16(13(2)3)27-22-15/h11,13-14H,6-10,12H2,1-5H3
• InChIKey: LLQKHOXIUDBYJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-ethyl-5-{1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]dimethylamine
• IUPAC传统名: ({4-ethyl-5-[1-(5-isopropyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: 1-(4-ethyl-5-{1-[(5-isopropylisoxazol-3-yl)carbonyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.017009776
• LogD (pH = 7.4): 0.9667706
• Log P: 1.017583
• 摩尔折射率: 107.068 cm^3
• 极化性: 39.29424 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.07
• LOG S: -3.3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 6