N-methyl-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-N-[1-(pyrimidin-4-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 738184
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: c1(C(=O)N(C(c2ncncc2)C)C)n[nH]c(c1)Cn1c(nc2c1cccc2)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)Cn1c(C)nc2c1cccc2)C(c1ccncn1)C
• InChI: InChI=1S/C20H21N7O/c1-13(16-8-9-21-12-22-16)26(3)20(28)18-10-15(24-25-18)11-27-14(2)23-17-6-4-5-7-19(17)27/h4-10,12-13H,11H2,1-3H3,(H,24,25)
• InChIKey: XZSOXVASQSYFCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.468048
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0367569
• LogD (pH = 7.4): 1.6648102
• Log P: 1.6899446
• 摩尔折射率: 106.2318 cm^3
• 极化性: 40.734596 Å^3
• 极化表面积: 92.59 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: 6
• 质子供体: 1
• Log P: 0.86
• LOG S: -4.13
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 5