N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-N-methyl-3-phenyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 775171
• 分子式: C23H25N3O
• 平均质量: 359.4641
• 单一同位素质量: 359.19976244
• SMILES: C1(C(C1)(C)C)(CN(C(=O)c1c(n[nH]c1)c1ccccc1)C)c1ccccc1
• Canonical SMILES: O=C(c1c[nH]nc1c1ccccc1)N(CC1(CC1(C)C)c1ccccc1)C
• InChI: InChI=1S/C23H25N3O/c1-22(2)15-23(22,18-12-8-5-9-13-18)16-26(3)21(27)19-14-24-25-20(19)17-10-6-4-7-11-17/h4-14H,15-16H2,1-3H3,(H,24,25)
• InChIKey: KLTTXZKLLDFYCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-N-methyl-3-phenyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-N-methyl-3-phenyl-1H-pyrazole-4-carboxamide
• 别名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-N-methyl-3-phenyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.828605
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.4879174
• LogD (pH = 7.4): 4.4877853
• Log P: 4.487946
• 摩尔折射率: 108.8402 cm^3
• 极化性: 42.73342 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 4.04
• LOG S: -5.27
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5