[(3-chloropyridin-4-yl)methyl][3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]methylamine

• ChemBase编号: 620529
• 分子式: C15H21ClN4
• 平均质量: 292.80704
• 单一同位素质量: 292.14547437
• SMILES: n1[nH]c(c(c1C)CCCN(Cc1c(Cl)cncc1)C)C
• Canonical SMILES: CN(Cc1ccncc1Cl)CCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H21ClN4/c1-11-14(12(2)19-18-11)5-4-8-20(3)10-13-6-7-17-9-15(13)16/h6-7,9H,4-5,8,10H2,1-3H3,(H,18,19)
• InChIKey: AIWOASVGVKXIOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-chloropyridin-4-yl)methyl][3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]methylamine
• IUPAC传统名: [(3-chloropyridin-4-yl)methyl][3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]methylamine
• 别名: N-[(3-chloropyridin-4-yl)methyl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylpropan-1-amine

理论计算性质

JChem

• Acid pKa: 16.410479
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.16397548
• LogD (pH = 7.4): 1.8850974
• Log P: 2.3938334
• 摩尔折射率: 84.6458 cm^3
• 极化性: 31.89133 Å^3
• 极化表面积: 44.81 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: 3.02
• LOG S: -2.91
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6