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

• ChemBase编号: 843250
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(C(=O)c2ncoc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C(=O)c1cocn1)CN1CCCC1
• InChI: InChI=1S/C17H24N6O2/c1-21-15(10-22-6-2-3-7-22)19-20-16(21)13-5-4-8-23(9-13)17(24)14-11-25-12-18-14/h11-13H,2-10H2,1H3
• InChIKey: IVEKTBJFKGSYKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8164312
• LogD (pH = 7.4): -0.4387427
• Log P: -0.2872306
• 摩尔折射率: 94.8285 cm^3
• 极化性: 34.981853 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.02
• LOG S: -2.15
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 4