{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl){[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}amine

• ChemBase编号: 358000
• 分子式: C18H21FN4S
• 平均质量: 344.4495432
• 单一同位素质量: 344.14709591
• SMILES: n1(ncc(c1)CN(Cc1nc(sc1)C(C)C)C)c1cc(F)ccc1
• Canonical SMILES: CN(Cc1csc(n1)C(C)C)Cc1cnn(c1)c1cccc(c1)F
• InChI: InChI=1S/C18H21FN4S/c1-13(2)18-21-16(12-24-18)11-22(3)9-14-8-20-23(10-14)17-6-4-5-15(19)7-17/h4-8,10,12-13H,9,11H2,1-3H3
• InChIKey: LOATWTSTQCNSKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl){[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}amine
• IUPAC传统名: {[1-(3-fluorophenyl)pyrazol-4-yl]methyl}[(2-isopropyl-1,3-thiazol-4-yl)methyl]methylamine
• 别名: 1-[1-(3-fluorophenyl)-1H-pyrazol-4-yl]-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2893069
• LogD (pH = 7.4): 3.9539404
• Log P: 3.9744878
• 摩尔折射率: 96.1197 cm^3
• 极化性: 36.913677 Å^3
• 极化表面积: 33.95 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: 0
• Log P: 3.56
• LOG S: -3.74
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6