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

• ChemBase编号: 538071
• 分子式: C22H24N6O
• 平均质量: 388.46556
• 单一同位素质量: 388.20115942
• SMILES: c1(C(=O)N(C(c2ncccc2)C)C)n[nH]c(c1)Cn1c2c(nc1)cc(c(c2)C)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)Cn1cnc2c1cc(C)c(c2)C)C(c1ccccn1)C
• InChI: InChI=1S/C22H24N6O/c1-14-9-19-21(10-15(14)2)28(13-24-19)12-17-11-20(26-25-17)22(29)27(4)16(3)18-7-5-6-8-23-18/h5-11,13,16H,12H2,1-4H3,(H,25,26)
• InChIKey: IVRWZRSXZFUBDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.475138
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6976779
• LogD (pH = 7.4): 3.271974
• Log P: 3.2995605
• 摩尔折射率: 113.0523 cm^3
• 极化性: 43.391922 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.5
• LOG S: -5.68
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5