N-(1H-1,3-benzodiazol-2-ylmethyl)-5-(2-methoxyphenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 404607
• 分子式: C21H21N5O3
• 平均质量: 391.42314
• 单一同位素质量: 391.16443956
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)N(Cc1nc2c([nH]1)cccc2)C
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)N(Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C21H21N5O3/c1-26(12-20-22-15-7-3-4-8-16(15)23-20)21(27)17-11-14(24-25-17)13-29-19-10-6-5-9-18(19)28-2/h3-11H,12-13H2,1-2H3,(H,22,23)(H,24,25)
• InChIKey: LLJHQXNROSBDMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,3-benzodiazol-2-ylmethyl)-5-(2-methoxyphenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(1H-1,3-benzodiazol-2-ylmethyl)-5-(2-methoxyphenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide
• 别名: N-(1H-benzimidazol-2-ylmethyl)-5-[(2-methoxyphenoxy)methyl]-N-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.062204
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2498615
• LogD (pH = 7.4): 2.371551
• Log P: 2.374302
• 摩尔折射率: 108.5118 cm^3
• 极化性: 42.196487 Å^3
• 极化表面积: 96.13 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: 2
• Log P: 2.38
• LOG S: -5.28
• 极化表面积: 96.13 Å^2
• 可自由旋转的化学键: 6