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

• ChemBase编号: 732653
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(Cc2onc(c2)CC)CCC1)C
• Canonical SMILES: CCc1noc(c1)CN1CCCC(C1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C19H30N6O/c1-3-16-11-17(26-22-16)13-25-10-6-7-15(12-25)19-21-20-18(23(19)2)14-24-8-4-5-9-24/h11,15H,3-10,12-14H2,1-2H3
• InChIKey: ZFBQQZJVPSYXFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-[(3-ethylisoxazol-5-yl)methyl]-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): -2.872558
• LogD (pH = 7.4): 0.28398645
• Log P: 1.1448846
• 摩尔折射率: 104.6999 cm^3
• 极化性: 38.97978 Å^3
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.31
• LOG S: -1.93
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 6