N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 383012
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(n[nH]c(c1)Cn1c(ncc1)C(C)C)C(=O)N(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)c1n[nH]c(c1)Cn1ccnc1C(C)C)C
• InChI: InChI=1S/C20H26N6O/c1-5-15-6-7-16(22-11-15)12-25(4)20(27)18-10-17(23-24-18)13-26-9-8-21-19(26)14(2)3/h6-11,14H,5,12-13H2,1-4H3,(H,23,24)
• InChIKey: MWOCJQBIDHEAIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-5-[(2-isopropylimidazol-1-yl)methyl]-N-methyl-1H-pyrazole-3-carboxamide
• 别名: N-[(5-ethyl-2-pyridinyl)methyl]-5-[(2-isopropyl-1H-imidazol-1-yl)methyl]-N-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.5128
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.613291
• LogD (pH = 7.4): 2.4747539
• Log P: 2.6238024
• 摩尔折射率: 105.8046 cm^3
• 极化性: 39.57884 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.87
• LOG S: -4.87
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5