N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 584931
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCC1(C(C1)(C)C)c1ccccc1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCC1(CC1(C)C)c1ccccc1
• InChI: InChI=1S/C19H23N3O/c1-18(2)11-19(18,13-7-4-3-5-8-13)12-20-17(23)16-14-9-6-10-15(14)21-22-16/h3-5,7-8H,6,9-12H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: NWLIEFFCGPIRIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.044846
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3888197
• LogD (pH = 7.4): 3.388823
• Log P: 3.388824
• 摩尔折射率: 91.72 cm^3
• 极化性: 34.52969 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: 3.03
• LOG S: -4.04
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4