N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 610103
• 分子式: C16H19N3O
• 平均质量: 269.34156
• 单一同位素质量: 269.15281224
• SMILES: C1(C(C1)(C)C)(CNC(=O)c1c[nH]nc1)c1ccccc1
• Canonical SMILES: O=C(c1c[nH]nc1)NCC1(CC1(C)C)c1ccccc1
• InChI: InChI=1S/C16H19N3O/c1-15(2)10-16(15,13-6-4-3-5-7-13)11-17-14(20)12-8-18-19-9-12/h3-9H,10-11H2,1-2H3,(H,17,20)(H,18,19)
• InChIKey: RGOMROBTNKESSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-1H-pyrazole-4-carboxamide
• 别名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.0174675
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.2310443
• LogD (pH = 7.4): 2.2209175
• Log P: 2.2311945
• 摩尔折射率: 79.1793 cm^3
• 极化性: 29.8867 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.86
• LOG S: -3.61
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4