N-[(3-methyl-1H-pyrazol-5-yl)methyl]-N-[(3-methylthiophen-2-yl)methyl]cyclopentanamine

• ChemBase编号: 575690
• 分子式: C16H23N3S
• 平均质量: 289.43892
• 单一同位素质量: 289.16126875
• SMILES: c1([nH]nc(c1)C)CN(Cc1c(ccs1)C)C1CCCC1
• Canonical SMILES: Cc1n[nH]c(c1)CN(C1CCCC1)Cc1sccc1C
• InChI: InChI=1S/C16H23N3S/c1-12-7-8-20-16(12)11-19(15-5-3-4-6-15)10-14-9-13(2)17-18-14/h7-9,15H,3-6,10-11H2,1-2H3,(H,17,18)
• InChIKey: BJTRLTGMOIAZCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-1H-pyrazol-5-yl)methyl]-N-[(3-methylthiophen-2-yl)methyl]cyclopentanamine
• IUPAC传统名: N-[(5-methyl-2H-pyrazol-3-yl)methyl]-N-[(3-methylthiophen-2-yl)methyl]cyclopentanamine
• 别名: N-[(3-methyl-1H-pyrazol-5-yl)methyl]-N-[(3-methyl-2-thienyl)methyl]cyclopentanamine

理论计算性质

JChem

• Acid pKa: 14.608661
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.7955433
• LogD (pH = 7.4): 2.5184736
• Log P: 3.7756755
• 摩尔折射率: 85.714 cm^3
• 极化性: 32.583237 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.91
• LOG S: -3.64
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5