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

• ChemBase编号: 355239
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)NCc1onc(c1)CC
• Canonical SMILES: CCc1noc(c1)CNC(=O)c1n[nH]c(c1)Cn1c(C)nc2c1cccc2
• InChI: InChI=1S/C19H20N6O2/c1-3-13-8-15(27-24-13)10-20-19(26)17-9-14(22-23-17)11-25-12(2)21-16-6-4-5-7-18(16)25/h4-9H,3,10-11H2,1-2H3,(H,20,26)(H,22,23)
• InChIKey: ONQRPUUNJYRBRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.589868
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.202783
• LogD (pH = 7.4): 1.809157
• Log P: 1.8559954
• 摩尔折射率: 101.237 cm^3
• 极化性: 38.435516 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: 2.05
• LOG S: -5.73
• 极化表面积: 101.63 Å^2
• 可自由旋转的化学键: 5