N-{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}thian-4-amine

• ChemBase编号: 653661
• 分子式: C21H25N3S
• 平均质量: 351.5083
• 单一同位素质量: 351.17691882
• SMILES: n1(c(c(cn1)C(NC1CCSCC1)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: CC(c1cnn(c1C)c1cccc2c1cccc2)NC1CCSCC1
• InChI: InChI=1S/C21H25N3S/c1-15(23-18-10-12-25-13-11-18)20-14-22-24(16(20)2)21-9-5-7-17-6-3-4-8-19(17)21/h3-9,14-15,18,23H,10-13H2,1-2H3
• InChIKey: DLNWKXHWYBXLNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}thian-4-amine
• IUPAC传统名: N-{1-[5-methyl-1-(naphthalen-1-yl)pyrazol-4-yl]ethyl}thian-4-amine
• 别名: N-{1-[5-methyl-1-(1-naphthyl)-1H-pyrazol-4-yl]ethyl}tetrahydro-2H-thiopyran-4-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.91451675
• LogD (pH = 7.4): 2.066929
• Log P: 4.0756865
• 摩尔折射率: 108.1395 cm^3
• 极化性: 43.54699 Å^3
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.95
• LOG S: -5.3
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 4