1-{1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl}-2-methylpiperidine

• ChemBase编号: 425683
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: c1(C(=O)N2CC(N3C(C)CCCC3)C2)n(nc(c1)CC(C)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N1CC(C1)N1CCCCC1C)CC(C)C
• InChI: InChI=1S/C19H32N4O/c1-5-23-18(11-16(20-23)10-14(2)3)19(24)21-12-17(13-21)22-9-7-6-8-15(22)4/h11,14-15,17H,5-10,12-13H2,1-4H3
• InChIKey: VQFSWVQMLNIGAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl}-2-methylpiperidine
• IUPAC传统名: 1-{1-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]azetidin-3-yl}-2-methylpiperidine
• 别名: 1-{1-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-3-azetidinyl}-2-methylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4830692
• LogD (pH = 7.4): 2.2021685
• Log P: 2.713229
• 摩尔折射率: 109.1084 cm^3
• 极化性: 37.506348 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.26
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5