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

• ChemBase编号: 826845
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)NCCOc1cnccc1
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1c(C)nc2c1cccc2)NCCOc1cccnc1
• InChI: InChI=1S/C20H20N6O2/c1-14-23-17-6-2-3-7-19(17)26(14)13-15-11-18(25-24-15)20(27)22-9-10-28-16-5-4-8-21-12-16/h2-8,11-12H,9-10,13H2,1H3,(H,22,27)(H,24,25)
• InChIKey: TZWXVSGYXRMQMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.613418
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7189695
• LogD (pH = 7.4): 1.3949958
• Log P: 1.4414469
• 摩尔折射率: 104.4818 cm^3
• 极化性: 40.46604 Å^3
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.3
• LOG S: -5.28
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 7