N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-2-methyl-1H-1,3-benzodiazole-4-carboxamide

• ChemBase编号: 317794
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: c12c(C(=O)NC(c3n(ncc3)C)COC)cccc2[nH]c(n1)C
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)c1cccc2c1nc([nH]2)C
• InChI: InChI=1S/C16H19N5O2/c1-10-18-12-6-4-5-11(15(12)19-10)16(22)20-13(9-23-3)14-7-8-17-21(14)2/h4-8,13H,9H2,1-3H3,(H,18,19)(H,20,22)
• InChIKey: OAWXGOHUCRDHIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-2-methyl-1H-1,3-benzodiazole-4-carboxamide
• IUPAC传统名: N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-2-methyl-1H-1,3-benzodiazole-4-carboxamide
• 别名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-2-methyl-1H-benzimidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.523518
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.34477165
• LogD (pH = 7.4): 0.5387817
• Log P: 0.54201096
• 摩尔折射率: 97.4915 cm^3
• 极化性: 33.623604 Å^3
• 极化表面积: 84.83 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: 4
• 质子供体: 2
• Log P: 0.38
• LOG S: -1.81
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 5