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

• ChemBase编号: 582366
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)C(C)C)n[nH]c(c1)Cn1c(ncc1)C(C)C
• Canonical SMILES: CC(N(C(=O)c1n[nH]c(c1)Cn1ccnc1C(C)C)Cc1nccn1C)C
• InChI: InChI=1S/C19H27N7O/c1-13(2)18-21-7-9-25(18)11-15-10-16(23-22-15)19(27)26(14(3)4)12-17-20-6-8-24(17)5/h6-10,13-14H,11-12H2,1-5H3,(H,22,23)
• InChIKey: HGRLADRNJKCCQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.472398
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.24365471
• LogD (pH = 7.4): 1.5874035
• Log P: 1.7537683
• 摩尔折射率: 105.1874 cm^3
• 极化性: 39.145245 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: 6
• 质子供体: 1
• Log P: 1.02
• LOG S: -4.17
• 极化表面积: 84.63 Å^2
• 可自由旋转的化学键: 5