{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}({[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 365532
• 分子式: C23H23N5
• 平均质量: 369.46222
• 单一同位素质量: 369.19534576
• SMILES: n1[nH]c2c(c1CNCc1c(n[nH]c1)c1ccc(cc1)c1ccccc1)CCC2
• Canonical SMILES: c1ccc(cc1)c1ccc(cc1)c1n[nH]cc1CNCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C23H23N5/c1-2-5-16(6-3-1)17-9-11-18(12-10-17)23-19(14-25-28-23)13-24-15-22-20-7-4-8-21(20)26-27-22/h1-3,5-6,9-12,14,24H,4,7-8,13,15H2,(H,25,28)(H,26,27)
• InChIKey: NFDLGFORQDVLRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}({[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}({[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl})amine
• 别名: 1-[3-(4-biphenylyl)-1H-pyrazol-4-yl]-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 14.42865
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.199825
• LogD (pH = 7.4): 3.8974428
• Log P: 4.397988
• 摩尔折射率: 113.5843 cm^3
• 极化性: 45.406883 Å^3
• 极化表面积: 69.39 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: 3
• Log P: 3.1
• LOG S: -4.47
• 极化表面积: 69.39 Å^2
• 可自由旋转的化学键: 6