3-ethyl-4-methyl-N-{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 524607
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: n1(c(c(cn1)C(NC(=O)c1[nH]nc(c1C)CC)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)NC(c1cnn(c1C)c1cccc2c1cccc2)C
• InChI: InChI=1S/C23H25N5O/c1-5-20-14(2)22(27-26-20)23(29)25-15(3)19-13-24-28(16(19)4)21-12-8-10-17-9-6-7-11-18(17)21/h6-13,15H,5H2,1-4H3,(H,25,29)(H,26,27)
• InChIKey: BCKJYDHZBARNBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-4-methyl-N-{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-ethyl-4-methyl-N-{1-[5-methyl-1-(naphthalen-1-yl)pyrazol-4-yl]ethyl}-2H-pyrazole-3-carboxamide
• 别名: 3-ethyl-4-methyl-N-{1-[5-methyl-1-(1-naphthyl)-1H-pyrazol-4-yl]ethyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.786907
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.0327697
• LogD (pH = 7.4): 4.0329595
• Log P: 4.0329795
• 摩尔折射率: 116.8506 cm^3
• 极化性: 44.98977 Å^3
• 极化表面积: 75.6 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: 4
• 质子供体: 2
• Log P: 4.57
• LOG S: -7.0
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4