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

• ChemBase编号: 822936
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(C(=O)c2onc(c2)C)CCC1)C
• Canonical SMILES: Cc1noc(c1)C(=O)N1CCCC(C1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C18H26N6O2/c1-13-10-15(26-21-13)18(25)24-9-5-6-14(11-24)17-20-19-16(22(17)2)12-23-7-3-4-8-23/h10,14H,3-9,11-12H2,1-2H3
• InChIKey: XBGHYBPCKFOCGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7282573
• LogD (pH = 7.4): -0.35056773
• Log P: -0.19905563
• 摩尔折射率: 100.4021 cm^3
• 极化性: 36.741734 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: -0.8
• LOG S: -2.44
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 4