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

• ChemBase编号: 528011
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1(c(nnc1C1CCN(C(=O)c2onc(c2)C)CC1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)C(=O)c1onc(c1)C)C
• InChI: InChI=1S/C18H26N6O2/c1-12-10-15(26-21-12)18(25)23-8-6-13(7-9-23)17-20-19-16(11-22(2)3)24(17)14-4-5-14/h10,13-14H,4-9,11H2,1-3H3
• InChIKey: OMXGWMDEJNVEHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-cyclopropyl-5-[1-(3-methyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({4-cyclopropyl-5-[1-(3-methyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: 1-(4-cyclopropyl-5-{1-[(3-methylisoxazol-5-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): -1.3247894
• LogD (pH = 7.4): -0.34540138
• Log P: -0.29519603
• 摩尔折射率: 100.2263 cm^3
• 极化性: 36.741398 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: -1.56
• LOG S: -1.79
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 5