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

• ChemBase编号: 684363
• 分子式: C17H27N5
• 平均质量: 301.42978
• 单一同位素质量: 301.22664589
• SMILES: n1(nc(cc1C)C)CC(NCc1n[nH]c2c1CCCCC2)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C17H27N5/c1-12-9-14(3)22(21-12)11-13(2)18-10-17-15-7-5-4-6-8-16(15)19-20-17/h9,13,18H,4-8,10-11H2,1-3H3,(H,19,20)
• InChIKey: PKOPWEQGPXAZHN-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-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]amine
• IUPAC传统名: {1H,4H,5H,6H,7H,8H-cyclohepta[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-(1,4,5,6,7,8-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): 0.2343877
• LogD (pH = 7.4): 1.9576241
• Log P: 2.5552545
• 摩尔折射率: 101.7383 cm^3
• 极化性: 34.19295 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: 2.47
• LOG S: -2.5
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 5