[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]({4-[(dimethylamino)methyl]phenyl}methyl)methylamine

• ChemBase编号: 635236
• 分子式: C16H23ClN4
• 平均质量: 306.83362
• 单一同位素质量: 306.16112444
• SMILES: c1(c(c(n[nH]1)C)Cl)CN(Cc1ccc(CN(C)C)cc1)C
• Canonical SMILES: CN(Cc1[nH]nc(c1Cl)C)Cc1ccc(cc1)CN(C)C
• InChI: InChI=1S/C16H23ClN4/c1-12-16(17)15(19-18-12)11-21(4)10-14-7-5-13(6-8-14)9-20(2)3/h5-8H,9-11H2,1-4H3,(H,18,19)
• InChIKey: AMLCGODLJKRDSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]({4-[(dimethylamino)methyl]phenyl}methyl)methylamine
• IUPAC传统名: [(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]({4-[(dimethylamino)methyl]phenyl}methyl)methylamine
• 别名: 1-(4-chloro-3-methyl-1H-pyrazol-5-yl)-N-{4-[(dimethylamino)methyl]benzyl}-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 13.743347
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4822973
• LogD (pH = 7.4): 0.9737157
• Log P: 2.5401125
• 摩尔折射率: 90.7172 cm^3
• 极化性: 34.48619 Å^3
• 极化表面积: 35.16 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: 1
• Log P: 3.11
• LOG S: -3.09
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 6