5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 720044
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)NCCc1nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)CCNC(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C20H21N7O/c1-13-9-14(2)24-19(23-13)7-8-21-20(28)17-10-15(25-26-17)11-27-12-22-16-5-3-4-6-18(16)27/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,21,28)(H,25,26)
• InChIKey: LODNRKMFTLIPFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(1,3-benzodiazol-1-ylmethyl)-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-benzimidazol-1-ylmethyl)-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.626666
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3774589
• LogD (pH = 7.4): 1.6425391
• Log P: 1.6723714
• 摩尔折射率: 106.3158 cm^3
• 极化性: 40.660995 Å^3
• 极化表面积: 101.38 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: 5
• 质子供体: 2
• Log P: 0.41
• LOG S: -2.29
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 6