1-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-(1H-1,2,3,4-tetrazol-5-yl)ethan-1-one

• ChemBase编号: 854394
• 分子式: C14H21N7O
• 平均质量: 303.36284
• 单一同位素质量: 303.18075833
• SMILES: n1n[nH]c(n1)CC(=O)N1CCC(c2cc(n[nH]2)C(C)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]nc(c1)C(C)C)Cc1nnn[nH]1
• InChI: InChI=1S/C14H21N7O/c1-9(2)11-7-12(16-15-11)10-3-5-21(6-4-10)14(22)8-13-17-19-20-18-13/h7,9-10H,3-6,8H2,1-2H3,(H,15,16)(H,17,18,19,20)
• InChIKey: GFLXMCKBVFHIFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-(1H-1,2,3,4-tetrazol-5-yl)ethan-1-one
• IUPAC传统名: 1-[4-(5-isopropyl-2H-pyrazol-3-yl)piperidin-1-yl]-2-(1H-1,2,3,4-tetrazol-5-yl)ethanone
• 别名: 4-(3-isopropyl-1H-pyrazol-5-yl)-1-(1H-tetrazol-5-ylacetyl)piperidine

理论计算性质

JChem

• 极化表面积: 103.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 4.2528152
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4398783
• LogD (pH = 7.4): -0.92259514
• Log P: 0.47201598
• 摩尔折射率: 84.9394 cm^3
• 极化性: 30.666925 Å^3

Provided by Chembridge

• 极化表面积: 103.45 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: 0.72
• LOG S: -2.03