1-[1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)azetidin-3-yl]-2-methylpiperidine

• ChemBase编号: 478393
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: c1(C(=O)N2CC(N3C(C)CCCC3)C2)cc(n[nH]1)C1CC1
• Canonical SMILES: CC1CCCCN1C1CN(C1)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C16H24N4O/c1-11-4-2-3-7-20(11)13-9-19(10-13)16(21)15-8-14(17-18-15)12-5-6-12/h8,11-13H,2-7,9-10H2,1H3,(H,17,18)
• InChIKey: KYQBLAUDROWPTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.689705
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.65577835
• LogD (pH = 7.4): 1.0627592
• Log P: 1.4768715
• 摩尔折射率: 82.7665 cm^3
• 极化性: 31.339603 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 0.72
• LOG S: -1.92
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3