{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]amine

• ChemBase编号: 358219
• 分子式: C19H21FN4S
• 平均质量: 356.4602432
• 单一同位素质量: 356.14709591
• SMILES: n1c(sc2c1CCCC2)C(NCc1c(n[nH]c1)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNC(c1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C19H21FN4S/c1-12(19-23-16-4-2-3-5-17(16)25-19)21-10-14-11-22-24-18(14)13-6-8-15(20)9-7-13/h6-9,11-12,21H,2-5,10H2,1H3,(H,22,24)
• InChIKey: XPJNUDYVEYTUMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]amine
• IUPAC传统名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]amine
• 别名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 14.503398
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4809306
• LogD (pH = 7.4): 4.120982
• Log P: 4.4953623
• 摩尔折射率: 98.6124 cm^3
• 极化性: 38.618 Å^3
• 极化表面积: 53.6 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: 3
• 质子供体: 2
• Log P: 2.98
• LOG S: -3.33
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5