methyl[(3-phenyl-1H-pyrazol-4-yl)methyl]{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine

• ChemBase编号: 857446
• 分子式: C21H26N4S
• 平均质量: 366.52294
• 单一同位素质量: 366.18781785
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN(Cc1scc(c1)CN1CCCC1)C
• Canonical SMILES: CN(Cc1c[nH]nc1c1ccccc1)Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C21H26N4S/c1-24(14-19-12-22-23-21(19)18-7-3-2-4-8-18)15-20-11-17(16-26-20)13-25-9-5-6-10-25/h2-4,7-8,11-12,16H,5-6,9-10,13-15H2,1H3,(H,22,23)
• InChIKey: QSSVCYKGMKHPLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-phenyl-1H-pyrazol-4-yl)methyl]{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• IUPAC传统名: methyl[(3-phenyl-1H-pyrazol-4-yl)methyl]{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• 别名: N-methyl-1-(3-phenyl-1H-pyrazol-4-yl)-N-{[4-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 14.475447
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1894892
• LogD (pH = 7.4): 2.1778824
• Log P: 4.236451
• 摩尔折射率: 110.6385 cm^3
• 极化性: 43.425114 Å^3
• 极化表面积: 35.16 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: 3.5
• LOG S: -3.85
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 7