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

• ChemBase编号: 578141
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: c1(n[nH]c(c1)Cn1c(ncc1)C(C)C)C(=O)NCc1n[nH]c(c1)C(C)(C)C
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1ccnc1C(C)C)NCc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C19H27N7O/c1-12(2)17-20-6-7-26(17)11-14-8-15(24-23-14)18(27)21-10-13-9-16(25-22-13)19(3,4)5/h6-9,12H,10-11H2,1-5H3,(H,21,27)(H,22,25)(H,23,24)
• InChIKey: ZNBRZBWLBALERN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.619454
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4672542
• LogD (pH = 7.4): 2.2660036
• Log P: 2.3032649
• 摩尔折射率: 105.6534 cm^3
• 极化性: 39.139072 Å^3
• 极化表面积: 104.28 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: 3
• Log P: 2.3
• LOG S: -5.96
• 极化表面积: 104.28 Å^2
• 可自由旋转的化学键: 6