{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}[(5-methylthiophen-2-yl)methyl]amine

• ChemBase编号: 629856
• 分子式: C22H23N3S
• 平均质量: 361.50312
• 单一同位素质量: 361.16126875
• SMILES: n1(c(c(cn1)C(NCc1sc(cc1)C)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: Cc1ccc(s1)CNC(c1cnn(c1C)c1cccc2c1cccc2)C
• InChI: InChI=1S/C22H23N3S/c1-15-11-12-19(26-15)13-23-16(2)21-14-24-25(17(21)3)22-10-6-8-18-7-4-5-9-20(18)22/h4-12,14,16,23H,13H2,1-3H3
• InChIKey: RVYHSEAQLOZMCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7825148
• LogD (pH = 7.4): 4.485582
• Log P: 5.5062413
• 摩尔折射率: 110.2452 cm^3
• 极化性: 43.82112 Å^3
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.8
• LOG S: -6.07
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 5