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

• ChemBase编号: 390813
• 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)c2noc(c2)C)CC1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)C(=O)c1noc(c1)C)C
• InChI: InChI=1S/C18H26N6O2/c1-12-10-15(21-26-12)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: KDUPXJCVEPMWDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-cyclopropyl-5-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({4-cyclopropyl-5-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: 1-(4-cyclopropyl-5-{1-[(5-methylisoxazol-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): -0.79074794
• LogD (pH = 7.4): 0.18863901
• Log P: 0.23884434
• 摩尔折射率: 100.535 cm^3
• 极化性: 36.743916 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: -1.36
• LOG S: -1.96
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 5