{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}({[3-(3-fluorophenyl)oxolan-3-yl]methyl})methylamine

• ChemBase编号: 752442
• 分子式: C21H28FN3O
• 平均质量: 357.4649232
• 单一同位素质量: 357.22164075
• SMILES: c1(n[nH]c2c1CCCCC2)CN(CC1(c2cc(F)ccc2)COCC1)C
• Canonical SMILES: CN(CC1(CCOC1)c1cccc(c1)F)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C21H28FN3O/c1-25(13-20-18-8-3-2-4-9-19(18)23-24-20)14-21(10-11-26-15-21)16-6-5-7-17(22)12-16/h5-7,12H,2-4,8-11,13-15H2,1H3,(H,23,24)
• InChIKey: CXFAIQCDFNHYBB-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}({[3-(3-fluorophenyl)oxolan-3-yl]methyl})methylamine
• IUPAC传统名: {1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}({[3-(3-fluorophenyl)oxolan-3-yl]methyl})methylamine
• 别名: 1-[3-(3-fluorophenyl)tetrahydro-3-furanyl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 15.423004
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4617708
• LogD (pH = 7.4): 3.1949105
• Log P: 3.7488475
• 摩尔折射率: 103.1286 cm^3
• 极化性: 39.000698 Å^3
• 极化表面积: 41.15 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: 1
• Log P: 3.27
• LOG S: -3.59
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5