4-{3-cyclopentyl-5-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazol-4-yl]-1H-1,2,4-triazol-1-yl}-1-methylpiperidine

• ChemBase编号: 454459
• 分子式: C17H24N10
• 平均质量: 368.43946
• 单一同位素质量: 368.21854082
• SMILES: c1(c2c(n3nnnc3)n[nH]c2)nc(nn1C1CCN(CC1)C)C1CCCC1
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1c1c[nH]nc1n1cnnn1)C1CCCC1
• InChI: InChI=1S/C17H24N10/c1-25-8-6-13(7-9-25)27-16(20-15(22-27)12-4-2-3-5-12)14-10-18-21-17(14)26-11-19-23-24-26/h10-13H,2-9H2,1H3,(H,18,21)
• InChIKey: GKBIECYDQWCQCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-cyclopentyl-5-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazol-4-yl]-1H-1,2,4-triazol-1-yl}-1-methylpiperidine
• IUPAC传统名: 4-{3-cyclopentyl-5-[3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazol-4-yl]-1,2,4-triazol-1-yl}-1-methylpiperidine
• 别名: 4-{3-cyclopentyl-5-[3-(1H-tetrazol-1-yl)-1H-pyrazol-4-yl]-1H-1,2,4-triazol-1-yl}-1-methylpiperidine

理论计算性质

JChem

• Acid pKa: 13.888717
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.503438
• LogD (pH = 7.4): 0.17581639
• Log P: 1.7251198
• 摩尔折射率: 126.8496 cm^3
• 极化性: 38.207695 Å^3
• 极化表面积: 106.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.0
• 极化表面积: 106.23 Å^2
• 可自由旋转的化学键: 4