[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](methyl){[4-(1H-pyrazol-1-yl)phenyl]methyl}amine

• ChemBase编号: 536353
• 分子式: C19H25N5
• 平均质量: 323.4353
• 单一同位素质量: 323.21099583
• SMILES: n1[nH]c(c(c1C)CCCN(Cc1ccc(n2nccc2)cc1)C)C
• Canonical SMILES: CN(Cc1ccc(cc1)n1cccn1)CCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H25N5/c1-15-19(16(2)22-21-15)6-4-12-23(3)14-17-7-9-18(10-8-17)24-13-5-11-20-24/h5,7-11,13H,4,6,12,14H2,1-3H3,(H,21,22)
• InChIKey: KLKJTCSLKKXCRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](methyl){[4-(1H-pyrazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: [3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](methyl){[4-(pyrazol-1-yl)phenyl]methyl}amine
• 别名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]propan-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): -0.28010935
• LogD (pH = 7.4): 1.0495024
• Log P: 3.0932796
• 摩尔折射率: 100.3596 cm^3
• 极化性: 38.010544 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.56
• LOG S: -3.59
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 7