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

• ChemBase编号: 767365
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)N(CCO)CC
• Canonical SMILES: OCCN(C(=O)c1n[nH]c(c1)Cn1c(C)nc2c1cccc2)CC
• InChI: InChI=1S/C17H21N5O2/c1-3-21(8-9-23)17(24)15-10-13(19-20-15)11-22-12(2)18-14-6-4-5-7-16(14)22/h4-7,10,23H,3,8-9,11H2,1-2H3,(H,19,20)
• InChIKey: UPRLGMDFLHIYDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.489337
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2522882
• LogD (pH = 7.4): 0.88048947
• Log P: 0.9054517
• 摩尔折射率: 92.0241 cm^3
• 极化性: 35.395184 Å^3
• 极化表面积: 87.04 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: -0.22
• LOG S: -2.71
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 6