N3-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide

• ChemBase编号: 697334
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: n1(nc(c(c1C)CC)C)CCNC(=O)C1CN(C(=O)N(C)C)CCC1
• Canonical SMILES: CCc1c(C)nn(c1C)CCNC(=O)C1CCCN(C1)C(=O)N(C)C
• InChI: InChI=1S/C18H31N5O2/c1-6-16-13(2)20-23(14(16)3)11-9-19-17(24)15-8-7-10-22(12-15)18(25)21(4)5/h15H,6-12H2,1-5H3,(H,19,24)
• InChIKey: IYKTXEZEGPMKSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• IUPAC传统名: N3-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• 别名: N~3~-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N~1~,N~1~-dimethyl-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.724671
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6925908
• LogD (pH = 7.4): 0.69509244
• Log P: 0.69512445
• 摩尔折射率: 110.052 cm^3
• 极化性: 37.368324 Å^3
• 极化表面积: 70.47 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: 1.63
• LOG S: -3.14
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5