[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)(thiophen-2-ylmethyl)amine

• ChemBase编号: 688280
• 分子式: C14H21N3S
• 平均质量: 263.40164
• 单一同位素质量: 263.14561869
• SMILES: n1c(cc([nH]1)CN(Cc1sccc1)C)C(C)(C)C
• Canonical SMILES: CN(Cc1[nH]nc(c1)C(C)(C)C)Cc1cccs1
• InChI: InChI=1S/C14H21N3S/c1-14(2,3)13-8-11(15-16-13)9-17(4)10-12-6-5-7-18-12/h5-8H,9-10H2,1-4H3,(H,15,16)
• InChIKey: PGYSQUVQRDYJDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)(thiophen-2-ylmethyl)amine
• IUPAC传统名: [(5-tert-butyl-2H-pyrazol-3-yl)methyl](methyl)(thiophen-2-ylmethyl)amine
• 别名: 1-(3-tert-butyl-1H-pyrazol-5-yl)-N-methyl-N-(2-thienylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 14.423642
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8513079
• LogD (pH = 7.4): 3.425954
• Log P: 3.7070887
• 摩尔折射率: 77.962 cm^3
• 极化性: 29.711685 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: 3.31
• LOG S: -2.94
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5