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

• ChemBase编号: 366669
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(C(=O)c2ncoc2CC)CCC1)C
• Canonical SMILES: CCc1ocnc1C(=O)N1CCCC(C1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C19H28N6O2/c1-3-15-17(20-13-27-15)19(26)25-10-6-7-14(11-25)18-22-21-16(23(18)2)12-24-8-4-5-9-24/h13-14H,3-12H2,1-2H3
• InChIKey: OWXDZMQEVNQVSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-1,3-oxazole-4-carbonyl)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(5-ethyl-1,3-oxazole-4-carbonyl)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-[(5-ethyl-1,3-oxazol-4-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): -1.0943475
• LogD (pH = 7.4): 0.28334102
• Log P: 0.4348531
• 摩尔折射率: 104.5022 cm^3
• 极化性: 38.57364 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: -0.02
• LOG S: -3.21
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 5