{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}[(5-methylthiophen-2-yl)methyl]amine

• ChemBase编号: 406234
• 分子式: C21H21N3OS
• 平均质量: 363.47594
• 单一同位素质量: 363.14053331
• SMILES: c1(c(c[nH]n1)CNCc1sc(cc1)C)c1cc2c(cc(cc2)OC)cc1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)c1n[nH]cc1CNCc1ccc(s1)C
• InChI: InChI=1S/C21H21N3OS/c1-14-3-8-20(26-14)13-22-11-18-12-23-24-21(18)17-5-4-16-10-19(25-2)7-6-15(16)9-17/h3-10,12,22H,11,13H2,1-2H3,(H,23,24)
• InChIKey: UVTLOZACMOXBRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}[(5-methylthiophen-2-yl)methyl]amine
• IUPAC传统名: {[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}[(5-methylthiophen-2-yl)methyl]amine
• 别名: 1-[3-(6-methoxy-2-naphthyl)-1H-pyrazol-4-yl]-N-[(5-methyl-2-thienyl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.46217
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.065539
• LogD (pH = 7.4): 3.6701818
• Log P: 4.9838753
• 摩尔折射率: 107.2298 cm^3
• 极化性: 43.392002 Å^3
• 极化表面积: 49.94 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: 2
• Log P: 3.8
• LOG S: -4.18
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 5