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

• ChemBase编号: 524405
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: c1(n[nH]c(c1)Cn1c(ncc1)C(C)C)C(=O)N(Cc1n(ccn1)C)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)Cn1ccnc1C(C)C)Cc1nccn1C
• InChI: InChI=1S/C17H23N7O/c1-12(2)16-19-6-8-24(16)10-13-9-14(21-20-13)17(25)23(4)11-15-18-5-7-22(15)3/h5-9,12H,10-11H2,1-4H3,(H,20,21)
• InChIKey: UUSQUIYUPHBDBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.506829
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5300093
• LogD (pH = 7.4): 0.8142733
• Log P: 0.9803853
• 摩尔折射率: 96.02 cm^3
• 极化性: 35.473557 Å^3
• 极化表面积: 84.63 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: 4
• 质子供体: 1
• Log P: -1.57
• LOG S: -1.66
• 极化表面积: 84.63 Å^2
• 可自由旋转的化学键: 6