N-cyclohexyl-2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]butanamide

• ChemBase编号: 385207
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: n1(C2CN(C2)C(C(=O)NC2CCCCC2)CC)nc(cc1C)C
• Canonical SMILES: CCC(C(=O)NC1CCCCC1)N1CC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C18H30N4O/c1-4-17(18(23)19-15-8-6-5-7-9-15)21-11-16(12-21)22-14(3)10-13(2)20-22/h10,15-17H,4-9,11-12H2,1-3H3,(H,19,23)
• InChIKey: NRMDVMNYJABKKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]butanamide
• IUPAC传统名: N-cyclohexyl-2-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]butanamide
• 别名: N-cyclohexyl-2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]butanamide

理论计算性质

JChem

• Acid pKa: 15.519763
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6941726
• LogD (pH = 7.4): 2.400942
• Log P: 2.424198
• 摩尔折射率: 103.2585 cm^3
• 极化性: 35.79643 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 3.04
• LOG S: -4.12
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5