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

• ChemBase编号: 458757
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)N(Cc1c(cncc1)C)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)Cn1c(C)nc2c1cccc2)Cc1ccncc1C
• InChI: InChI=1S/C21H22N6O/c1-14-11-22-9-8-16(14)12-26(3)21(28)19-10-17(24-25-19)13-27-15(2)23-18-6-4-5-7-20(18)27/h4-11H,12-13H2,1-3H3,(H,24,25)
• InChIKey: SEZLLZYGTHFATD-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-[(3-methylpyridin-4-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-methyl-5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-N-[(3-methylpyridin-4-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: N-methyl-5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-N-[(3-methyl-4-pyridinyl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.492265
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3302108
• LogD (pH = 7.4): 2.2286718
• Log P: 2.2589679
• 摩尔折射率: 108.4801 cm^3
• 极化性: 41.550232 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: 1.96
• LOG S: -4.65
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5