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

• ChemBase编号: 825620
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: C(=O)(N1CC(C(=O)NCc2n(nc(c2)C)C)CCC1)N(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N(C)C)NCc1cc(nn1C)C
• InChI: InChI=1S/C15H25N5O2/c1-11-8-13(19(4)17-11)9-16-14(21)12-6-5-7-20(10-12)15(22)18(2)3/h8,12H,5-7,9-10H2,1-4H3,(H,16,21)
• InChIKey: YDZOAWCHXUBLKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• IUPAC传统名: N3-[(2,5-dimethylpyrazol-3-yl)methyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• 别名: N~3~-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-N~1~,N~1~-dimethyl-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.38064
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6205216
• LogD (pH = 7.4): -0.6196843
• Log P: -0.61967355
• 摩尔折射率: 95.6612 cm^3
• 极化性: 31.936298 Å^3
• 极化表面积: 70.47 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: -0.34
• LOG S: -2.46
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3