5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-N-[(2,4,6-trimethylphenyl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 468828
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(n[nH]c(c1)Cn1c(ncc1)C(C)C)C(=O)NCc1c(cc(cc1C)C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)C)CNC(=O)c1n[nH]c(c1)Cn1ccnc1C(C)C
• InChI: InChI=1S/C21H27N5O/c1-13(2)20-22-6-7-26(20)12-17-10-19(25-24-17)21(27)23-11-18-15(4)8-14(3)9-16(18)5/h6-10,13H,11-12H2,1-5H3,(H,23,27)(H,24,25)
• InChIKey: NKGNGTPEXAEXTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-N-[(2,4,6-trimethylphenyl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(2-isopropylimidazol-1-yl)methyl]-N-[(2,4,6-trimethylphenyl)methyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-isopropyl-1H-imidazol-1-yl)methyl]-N-(mesitylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.626599
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1569228
• LogD (pH = 7.4): 3.9558427
• Log P: 3.9940526
• 摩尔折射率: 109.0684 cm^3
• 极化性: 40.318195 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.74
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6