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

• ChemBase编号: 854000
• 分子式: C21H26ClN5
• 平均质量: 383.91764
• 单一同位素质量: 383.18767354
• SMILES: c1(c(nn(c1)C)c1cc(Cl)ccc1)CN(Cc1n[nH]c2c1CCCCC2)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCCCC2)Cc1cn(nc1c1cccc(c1)Cl)C
• InChI: InChI=1S/C21H26ClN5/c1-26(14-20-18-9-4-3-5-10-19(18)23-24-20)12-16-13-27(2)25-21(16)15-7-6-8-17(22)11-15/h6-8,11,13H,3-5,9-10,12,14H2,1-2H3,(H,23,24)
• InChIKey: GSRZOKALPWENOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl})methylamine
• IUPAC传统名: {[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl}({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl})methylamine
• 别名: 1-[3-(3-chlorophenyl)-1-methyl-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

• Acid pKa: 15.422965
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1518252
• LogD (pH = 7.4): 4.576556
• Log P: 4.7506685
• 摩尔折射率: 122.9656 cm^3
• 极化性: 43.485332 Å^3
• 极化表面积: 49.74 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: 4
• 质子供体: 1
• Log P: 4.18
• LOG S: -4.84
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5