1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 520472
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: c1(c(nn(c1)CC)C)CN1CC(C(=O)Nc2cc(n3nccc3)ccc2)CCC1
• Canonical SMILES: CCn1nc(c(c1)CN1CCCC(C1)C(=O)Nc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C22H28N6O/c1-3-27-16-19(17(2)25-27)15-26-11-5-7-18(14-26)22(29)24-20-8-4-9-21(13-20)28-12-6-10-23-28/h4,6,8-10,12-13,16,18H,3,5,7,11,14-15H2,1-2H3,(H,24,29)
• InChIKey: FDFGDNFQNHYTJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[3-(pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.757221
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.27561218
• LogD (pH = 7.4): 1.4797633
• Log P: 2.5798192
• 摩尔折射率: 127.7111 cm^3
• 极化性: 44.054764 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.1
• LOG S: -5.04
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5