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

• ChemBase编号: 445693
• 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)N(Cc1onc(c1)C)C
• Canonical SMILES: Cc1noc(c1)CN(C(=O)c1n[nH]c(c1)Cn1c(C)nc2c1cccc2)C
• InChI: InChI=1S/C19H20N6O2/c1-12-8-15(27-23-12)11-24(3)19(26)17-9-14(21-22-17)10-25-13(2)20-16-6-4-5-7-18(16)25/h4-9H,10-11H2,1-3H3,(H,21,22)
• InChIKey: FNAFZZYVKVLZKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.482631
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.72596705
• LogD (pH = 7.4): 1.35412
• Log P: 1.3791356
• 摩尔折射率: 101.5068 cm^3
• 极化性: 38.435806 Å^3
• 极化表面积: 92.84 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: 6
• 质子供体: 1
• Log P: 1.25
• LOG S: -4.23
• 极化表面积: 92.84 Å^2
• 可自由旋转的化学键: 5