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

• ChemBase编号: 645019
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(n[nH]c(c1)Cn1c(ncc1)C(C)C)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)Cn1ccnc1C(C)C)Cc1ccccc1
• InChI: InChI=1S/C19H23N5O/c1-14(2)18-20-9-10-24(18)13-16-11-17(22-21-16)19(25)23(3)12-15-7-5-4-6-8-15/h4-11,14H,12-13H2,1-3H3,(H,21,22)
• InChIKey: OGXLRXHXQROVCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.519864
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8403323
• LogD (pH = 7.4): 2.65367
• Log P: 2.802013
• 摩尔折射率: 98.8415 cm^3
• 极化性: 36.86706 Å^3
• 极化表面积: 66.81 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: 2.34
• LOG S: -4.57
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5