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

• ChemBase编号: 601089
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(C(=O)OCC)CCC1)C
• Canonical SMILES: CCOC(=O)N1CCCC(C1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C16H27N5O2/c1-3-23-16(22)21-10-6-7-13(11-21)15-18-17-14(19(15)2)12-20-8-4-5-9-20/h13H,3-12H2,1-2H3
• InChIKey: BEPDNMYFCSPUJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.022247
• LogD (pH = 7.4): 0.3554406
• Log P: 0.50695235
• 摩尔折射率: 90.1928 cm^3
• 极化性: 33.958466 Å^3
• 极化表面积: 63.49 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: 5
• 质子供体: 0
• Log P: 1.01
• LOG S: -1.4
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5