N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 859528
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NC(CCn1c(ncc1)C)c1ccccc1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NC(c1ccccc1)CCn1ccnc1C
• InChI: InChI=1S/C20H23N5O/c1-14-21-11-13-25(14)12-10-17(15-6-3-2-4-7-15)22-20(26)19-16-8-5-9-18(16)23-24-19/h2-4,6-7,11,13,17H,5,8-10,12H2,1H3,(H,22,26)(H,23,24)
• InChIKey: KJKLNWBDOVYPJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.013898
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3707037
• LogD (pH = 7.4): 2.1386547
• Log P: 2.3835673
• 摩尔折射率: 101.7906 cm^3
• 极化性: 37.90656 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 1.8
• LOG S: -3.29
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6