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

• ChemBase编号: 851934
• 分子式: C18H18N6O2
• 平均质量: 350.37452
• 单一同位素质量: 350.14912385
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)NCc1onc(c1)CC
• Canonical SMILES: CCc1noc(c1)CNC(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C18H18N6O2/c1-2-12-7-14(26-23-12)9-19-18(25)16-8-13(21-22-16)10-24-11-20-15-5-3-4-6-17(15)24/h3-8,11H,2,9-10H2,1H3,(H,19,25)(H,21,22)
• InChIKey: VDRFNLHIZTYRHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.594713
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4476821
• LogD (pH = 7.4): 1.7013563
• Log P: 1.7329307
• 摩尔折射率: 96.7963 cm^3
• 极化性: 36.6758 Å^3
• 极化表面积: 101.63 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: 6
• 质子供体: 2
• Log P: 1.78
• LOG S: -5.35
• 极化表面积: 101.63 Å^2
• 可自由旋转的化学键: 5