1-ethyl-N-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 560329
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCc1nc2c([nH]1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CNC(=O)c1cc(nn1CC)C(C)C
• InChI: InChI=1S/C18H23N5O2/c1-5-23-16(9-14(22-23)11(2)3)18(24)19-10-17-20-13-7-6-12(25-4)8-15(13)21-17/h6-9,11H,5,10H2,1-4H3,(H,19,24)(H,20,21)
• InChIKey: KDUUYCDNWUVAHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-5-isopropyl-N-[(5-methoxy-3H-1,3-benzodiazol-2-yl)methyl]pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isopropyl-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.415045
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8374792
• LogD (pH = 7.4): 2.04972
• Log P: 2.0533502
• 摩尔折射率: 106.6688 cm^3
• 极化性: 37.286617 Å^3
• 极化表面积: 84.83 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: 2.28
• LOG S: -3.64
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6