methyl({[4-(1H-pyrazol-1-yl)phenyl]methyl}){[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine

• ChemBase编号: 577054
• 分子式: C21H26N4S
• 平均质量: 366.52294
• 单一同位素质量: 366.18781785
• SMILES: n1(nccc1)c1ccc(CN(Cc2sc(cc2)CN2CCCC2)C)cc1
• Canonical SMILES: CN(Cc1ccc(s1)CN1CCCC1)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H26N4S/c1-23(15-18-5-7-19(8-6-18)25-14-4-11-22-25)16-20-9-10-21(26-20)17-24-12-2-3-13-24/h4-11,14H,2-3,12-13,15-17H2,1H3
• InChIKey: FJIVNGQUCBPMNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[4-(1H-pyrazol-1-yl)phenyl]methyl}){[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• IUPAC传统名: methyl({[4-(pyrazol-1-yl)phenyl]methyl}){[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• 别名: N-methyl-1-[4-(1H-pyrazol-1-yl)phenyl]-N-{[5-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.472664
• LogD (pH = 7.4): 1.8142569
• Log P: 4.1174493
• 摩尔折射率: 110.3327 cm^3
• 极化性: 42.728374 Å^3
• 极化表面积: 24.3 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: 0
• Log P: 3.4
• LOG S: -3.77
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7