methyl({[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}){[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}amine

• ChemBase编号: 372766
• 分子式: C24H30N4
• 平均质量: 374.5218
• 单一同位素质量: 374.24704698
• SMILES: n1(nccc1)Cc1ccc(CN(Cc2c(CN3CCCC3)cccc2)C)cc1
• Canonical SMILES: CN(Cc1ccccc1CN1CCCC1)Cc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C24H30N4/c1-26(17-21-9-11-22(12-10-21)18-28-16-6-13-25-28)19-23-7-2-3-8-24(23)20-27-14-4-5-15-27/h2-3,6-13,16H,4-5,14-15,17-20H2,1H3
• InChIKey: XWTSVZKBZCTOAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}){[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}amine
• IUPAC传统名: methyl({[4-(pyrazol-1-ylmethyl)phenyl]methyl}){[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}amine
• 别名: N-methyl-1-[4-(1H-pyrazol-1-ylmethyl)phenyl]-N-[2-(pyrrolidin-1-ylmethyl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.762781
• LogD (pH = 7.4): 1.3901412
• Log P: 4.1386433
• 摩尔折射率: 128.813 cm^3
• 极化性: 45.197525 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.55
• LOG S: -3.95
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 8