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

• ChemBase编号: 417544
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: c1(n[nH]c(c1)Cn1c(ncc1)C(C)C)C(=O)N(Cc1cn(nc1)C)CC
• Canonical SMILES: CCN(C(=O)c1n[nH]c(c1)Cn1ccnc1C(C)C)Cc1cnn(c1)C
• InChI: InChI=1S/C18H25N7O/c1-5-24(11-14-9-20-23(4)10-14)18(26)16-8-15(21-22-16)12-25-7-6-19-17(25)13(2)3/h6-10,13H,5,11-12H2,1-4H3,(H,21,22)
• InChIKey: NZBIATYKMDQFCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.502278
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6249183
• LogD (pH = 7.4): 1.4382043
• Log P: 1.5866808
• 摩尔折射率: 112.4935 cm^3
• 极化性: 37.301525 Å^3
• 极化表面积: 84.63 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: 4
• 质子供体: 1
• Log P: -1.1
• LOG S: -2.16
• 极化表面积: 84.63 Å^2
• 可自由旋转的化学键: 7