N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 619077
• 分子式: C16H16F3N5O2
• 平均质量: 367.3257496
• 单一同位素质量: 367.12560944
• SMILES: c1(nc2c([nH]1)ccc(C(=O)N(Cc1n[nH]c(c1)COC)C)c2)C(F)(F)F
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)c1ccc2c(c1)nc([nH]2)C(F)(F)F)C
• InChI: InChI=1S/C16H16F3N5O2/c1-24(7-10-6-11(8-26-2)23-22-10)14(25)9-3-4-12-13(5-9)21-15(20-12)16(17,18)19/h3-6H,7-8H2,1-2H3,(H,20,21)(H,22,23)
• InChIKey: WCZYELXWYXWQPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2-(trifluoromethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.733635
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7183754
• LogD (pH = 7.4): 1.7015619
• Log P: 1.7187966
• 摩尔折射率: 88.5136 cm^3
• 极化性: 33.087227 Å^3
• 极化表面积: 86.9 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: 2
• Log P: 0.23
• LOG S: -3.38
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 6