{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}[1-(2-ethyl-1H-imidazol-1-yl)propan-2-yl]amine

• ChemBase编号: 332206
• 分子式: C17H27N5
• 平均质量: 301.42978
• 单一同位素质量: 301.22664589
• SMILES: n1[nH]c2c(c1CNC(Cn1c(ncc1)CC)C)CCCCC2
• Canonical SMILES: CCc1nccn1CC(NCc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C17H27N5/c1-3-17-18-9-10-22(17)12-13(2)19-11-16-14-7-5-4-6-8-15(14)20-21-16/h9-10,13,19H,3-8,11-12H2,1-2H3,(H,20,21)
• InChIKey: WREIPLOPFUQSKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}[1-(2-ethyl-1H-imidazol-1-yl)propan-2-yl]amine
• IUPAC传统名: {1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}[1-(2-ethylimidazol-1-yl)propan-2-yl]amine
• 别名: 1-(2-ethyl-1H-imidazol-1-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)propan-2-amine

理论计算性质

JChem

• Acid pKa: 15.4237385
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.48970115
• LogD (pH = 7.4): 1.8802139
• Log P: 2.7252696
• 摩尔折射率: 90.0128 cm^3
• 极化性: 34.280624 Å^3
• 极化表面积: 58.53 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: 2.32
• LOG S: -2.37
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 6