N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 552553
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: C1(C(C1)(C)C)(CNC(=O)c1[nH]nc(c1)CCC)c1ccccc1
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCC1(CC1(C)C)c1ccccc1
• InChI: InChI=1S/C19H25N3O/c1-4-8-15-11-16(22-21-15)17(23)20-13-19(12-18(19,2)3)14-9-6-5-7-10-14/h5-7,9-11H,4,8,12-13H2,1-3H3,(H,20,23)(H,21,22)
• InChIKey: XRYRHVJSHASWJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-5-propyl-2H-pyrazole-3-carboxamide
• 别名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.797728
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4275222
• LogD (pH = 7.4): 3.4259765
• Log P: 3.4276702
• 摩尔折射率: 92.8762 cm^3
• 极化性: 35.335148 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.43
• LOG S: -4.4
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6