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

• ChemBase编号: 571223
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: n1(c(nnc1C1CCN(C(=O)OCCC)CC1)CN1CCCC1)C
• Canonical SMILES: CCCOC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C17H29N5O2/c1-3-12-24-17(23)22-10-6-14(7-11-22)16-19-18-15(20(16)2)13-21-8-4-5-9-21/h14H,3-13H2,1-2H3
• InChIKey: ZAPSMUIMVDOQME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propyl 4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• IUPAC传统名: propyl 4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• 别名: propyl 4-[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): -0.6567962
• LogD (pH = 7.4): 0.7216984
• Log P: 0.8735673
• 摩尔折射率: 94.8708 cm^3
• 极化性: 35.794117 Å^3
• 极化表面积: 63.49 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: 5
• 质子供体: 0
• Log P: 1.49
• LOG S: -1.91
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6