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

• ChemBase编号: 636026
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: n1(c(nnc1C1CCN(C(=O)OC)CC1)CN1CCCC1)C1CC1
• Canonical SMILES: COC(=O)N1CCC(CC1)c1nnc(n1C1CC1)CN1CCCC1
• InChI: InChI=1S/C17H27N5O2/c1-24-17(23)21-10-6-13(7-11-21)16-19-18-15(22(16)14-4-5-14)12-20-8-2-3-9-20/h13-14H,2-12H2,1H3
• InChIKey: YRNFCULIFZAPDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• IUPAC传统名: methyl 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• 别名: methyl 4-[4-cyclopropyl-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): -1.0974708
• LogD (pH = 7.4): 0.29948136
• Log P: 0.45980144
• 摩尔折射率: 92.8094 cm^3
• 极化性: 35.07378 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: 0.4
• LOG S: -0.96
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5