[(3-methyl-1H-pyrazol-5-yl)methyl][(5-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amine

• ChemBase编号: 341882
• 分子式: C17H20N4S
• 平均质量: 312.4325
• 单一同位素质量: 312.14086766
• SMILES: c1([nH]nc(c1)C)CN(Cc1sc(cc1)C)Cc1ccncc1
• Canonical SMILES: Cc1ccc(s1)CN(Cc1[nH]nc(c1)C)Cc1ccncc1
• InChI: InChI=1S/C17H20N4S/c1-13-9-16(20-19-13)11-21(10-15-5-7-18-8-6-15)12-17-4-3-14(2)22-17/h3-9H,10-12H2,1-2H3,(H,19,20)
• InChIKey: MNBGYLZQISMPFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-methyl-1H-pyrazol-5-yl)methyl][(5-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amine
• IUPAC传统名: [(5-methyl-2H-pyrazol-3-yl)methyl][(5-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amine
• 别名: 1-(3-methyl-1H-pyrazol-5-yl)-N-[(5-methyl-2-thienyl)methyl]-N-(pyridin-4-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 14.608633
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5079918
• LogD (pH = 7.4): 2.9019282
• Log P: 3.0602138
• 摩尔折射率: 91.7716 cm^3
• 极化性: 34.641468 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -1.44
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6