{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}({[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl})methylamine

• ChemBase编号: 351949
• 分子式: C21H26FN5O
• 平均质量: 383.4624432
• 单一同位素质量: 383.2121387
• SMILES: c1(c(c2c(cc(cc2)OC)F)n[nH]c1)CN(Cc1n[nH]c2c1CCCCC2)C
• Canonical SMILES: COc1ccc(c(c1)F)c1n[nH]cc1CN(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C21H26FN5O/c1-27(13-20-17-6-4-3-5-7-19(17)24-25-20)12-14-11-23-26-21(14)16-9-8-15(28-2)10-18(16)22/h8-11H,3-7,12-13H2,1-2H3,(H,23,26)(H,24,25)
• InChIKey: RLSGSEPHFJFWHV-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-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC传统名: {1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}({[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl})methylamine
• 别名: 1-[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 2.4000995
• LogD (pH = 7.4): 3.8307421
• Log P: 4.0079784
• 摩尔折射率: 109.6244 cm^3
• 极化性: 42.02301 Å^3
• 极化表面积: 69.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.18239
• 质子受体: 4

Provided by Chembridge

• 质子供体: 2
• Log P: 3.67
• LOG S: -3.65
• 极化表面积: 69.83 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4