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

• ChemBase编号: 763820
• 分子式: C18H18N6O2
• 平均质量: 350.37452
• 单一同位素质量: 350.14912385
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)N(Cc1nocc1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)Cn1c(C)nc2c1cccc2)Cc1nocc1
• InChI: InChI=1S/C18H18N6O2/c1-12-19-15-5-3-4-6-17(15)24(12)11-14-9-16(21-20-14)18(25)23(2)10-13-7-8-26-22-13/h3-9H,10-11H2,1-2H3,(H,20,21)
• InChIKey: GCPPAYUQQJNSBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.48482
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7560721
• LogD (pH = 7.4): 1.3842381
• Log P: 1.4092362
• 摩尔折射率: 96.5156 cm^3
• 极化性: 36.67641 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: 0.99
• LOG S: -3.74
• 极化表面积: 92.84 Å^2
• 可自由旋转的化学键: 5