3-[({[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}amino)methyl]-N,N-dimethylpyridin-2-amine

• ChemBase编号: 644085
• 分子式: C18H20ClN5
• 平均质量: 341.8379
• 单一同位素质量: 341.14072335
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)Cl)CNCc1c(nccc1)N(C)C
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]cc1CNCc1cccnc1N(C)C
• InChI: InChI=1S/C18H20ClN5/c1-24(2)18-14(4-3-9-21-18)10-20-11-15-12-22-23-17(15)13-5-7-16(19)8-6-13/h3-9,12,20H,10-11H2,1-2H3,(H,22,23)
• InChIKey: HASMVNWSFGYRLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}amino)methyl]-N,N-dimethylpyridin-2-amine
• IUPAC传统名: 3-[({[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}amino)methyl]-N,N-dimethylpyridin-2-amine
• 别名: 3-[({[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}amino)methyl]-N,N-dimethyl-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 14.475523
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.94751805
• LogD (pH = 7.4): 2.7087045
• Log P: 3.6822011
• 摩尔折射率: 99.7602 cm^3
• 极化性: 38.680603 Å^3
• 极化表面积: 56.84 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: 2
• Log P: 2.54
• LOG S: -3.8
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 5