{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]amine

• ChemBase编号: 847691
• 分子式: C15H23N5
• 平均质量: 273.37662
• 单一同位素质量: 273.19534576
• SMILES: n1(nc(cc1C)C)CC(NCc1n[nH]c2c1CCC2)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C15H23N5/c1-10-7-12(3)20(19-10)9-11(2)16-8-15-13-5-4-6-14(13)17-18-15/h7,11,16H,4-6,8-9H2,1-3H3,(H,17,18)
• InChIKey: YVCQDDOWOYOPJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]amine
• IUPAC传统名: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]amine
• 别名: 1-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)propan-2-amine

理论计算性质

JChem

• Acid pKa: 15.418374
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.65453446
• LogD (pH = 7.4): 1.0686698
• Log P: 1.6661172
• 摩尔折射率: 92.5363 cm^3
• 极化性: 30.508965 Å^3
• 极化表面积: 58.53 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: 3
• 质子供体: 2
• Log P: 1.35
• LOG S: -1.34
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 5