1-{1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]azetidin-3-yl}piperidine

• ChemBase编号: 314080
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CC(C1)N1CCCCC1
• Canonical SMILES: CC(c1cc(n(n1)C)C(=O)N1CC(C1)N1CCCCC1)C
• InChI: InChI=1S/C16H26N4O/c1-12(2)14-9-15(18(3)17-14)16(21)20-10-13(11-20)19-7-5-4-6-8-19/h9,12-13H,4-8,10-11H2,1-3H3
• InChIKey: FBQSUAVGWOJXLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]azetidin-3-yl}piperidine
• IUPAC传统名: 1-[1-(5-isopropyl-2-methylpyrazole-3-carbonyl)azetidin-3-yl]piperidine
• 别名: 1-{1-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-3-azetidinyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.21781425
• LogD (pH = 7.4): 1.4100358
• Log P: 1.7512445
• 摩尔折射率: 95.3659 cm^3
• 极化性: 31.98459 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.37
• LOG S: -1.63
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3