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

• ChemBase编号: 629075
• 分子式: C19H18N6O2
• 平均质量: 362.38522
• 单一同位素质量: 362.14912385
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)NC(c1cnccc1)CO
• Canonical SMILES: OCC(c1cccnc1)NC(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C19H18N6O2/c26-11-17(13-4-3-7-20-9-13)22-19(27)16-8-14(23-24-16)10-25-12-21-15-5-1-2-6-18(15)25/h1-9,12,17,26H,10-11H2,(H,22,27)(H,23,24)
• InChIKey: QXXCRRRJKWUKJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.577176
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.41655153
• LogD (pH = 7.4): 0.73499686
• Log P: 0.7684707
• 摩尔折射率: 100.064 cm^3
• 极化性: 38.642452 Å^3
• 极化表面积: 108.72 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: 3
• Log P: -0.47
• LOG S: -1.45
• 极化表面积: 108.72 Å^2
• 可自由旋转的化学键: 6