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

• ChemBase编号: 784742
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: n1(c(nnc1C1CCN(C(=O)OC)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1CN1CCCC1)C1CCN(CC1)C(=O)OC
• InChI: InChI=1S/C16H27N5O2/c1-3-21-14(12-19-8-4-5-9-19)17-18-15(21)13-6-10-20(11-7-13)16(22)23-2/h13H,3-12H2,1-2H3
• InChIKey: GZWXZVIJXZNAQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• IUPAC传统名: methyl 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• 别名: methyl 4-[4-ethyl-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): -1.1978728
• LogD (pH = 7.4): 0.19338846
• Log P: 0.35104486
• 摩尔折射率: 90.3468 cm^3
• 极化性: 33.95835 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: 0.96
• LOG S: -1.36
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5