4-(4-ethyl-1H-pyrazol-5-yl)-1-[1-(1-phenylethyl)-1H-1,2,3,4-tetrazol-5-yl]piperidine

• ChemBase编号: 669267
• 分子式: C19H25N7
• 平均质量: 351.4487
• 单一同位素质量: 351.21714384
• SMILES: n1(c(nnn1)N1CCC(c2c(cn[nH]2)CC)CC1)C(c1ccccc1)C
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)c1nnnn1C(c1ccccc1)C
• InChI: InChI=1S/C19H25N7/c1-3-15-13-20-21-18(15)17-9-11-25(12-10-17)19-22-23-24-26(19)14(2)16-7-5-4-6-8-16/h4-8,13-14,17H,3,9-12H2,1-2H3,(H,20,21)
• InChIKey: NVMJTVQTEAOHMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethyl-1H-pyrazol-5-yl)-1-[1-(1-phenylethyl)-1H-1,2,3,4-tetrazol-5-yl]piperidine
• IUPAC传统名: 4-(4-ethyl-2H-pyrazol-3-yl)-1-[1-(1-phenylethyl)-1,2,3,4-tetrazol-5-yl]piperidine
• 别名: 4-(4-ethyl-1H-pyrazol-5-yl)-1-[1-(1-phenylethyl)-1H-tetrazol-5-yl]piperidine

理论计算性质

JChem

• Acid pKa: 15.4996
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6611438
• LogD (pH = 7.4): 3.6614604
• Log P: 3.6614645
• 摩尔折射率: 116.5376 cm^3
• 极化性: 38.12773 Å^3
• 极化表面积: 75.52 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: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.92
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 5