N3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide

• ChemBase编号: 701918
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: C(=O)(N1CC(C(=O)NCCCc2c([nH]nc2C)C)CCC1)N(C)C
• Canonical SMILES: CN(C(=O)N1CCCC(C1)C(=O)NCCCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C17H29N5O2/c1-12-15(13(2)20-19-12)8-5-9-18-16(23)14-7-6-10-22(11-14)17(24)21(3)4/h14H,5-11H2,1-4H3,(H,18,23)(H,19,20)
• InChIKey: UQJWCDPURSAUEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• IUPAC传统名: N3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• 别名: N~3~-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N~1~,N~1~-dimethyl-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.08549
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.26599523
• LogD (pH = 7.4): 0.26939687
• Log P: 0.26944044
• 摩尔折射率: 95.0734 cm^3
• 极化性: 35.607826 Å^3
• 极化表面积: 81.33 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: 2
• Log P: 1.1
• LOG S: -2.58
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 5