[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](methyl){[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}amine

• ChemBase编号: 731971
• 分子式: C17H27N5OS
• 平均质量: 349.49418
• 单一同位素质量: 349.19363151
• SMILES: c1(ncc(s1)CN(CCCn1nc(cc1C)C)C)N1CCOCC1
• Canonical SMILES: CN(Cc1cnc(s1)N1CCOCC1)CCCn1nc(cc1C)C
• InChI: InChI=1S/C17H27N5OS/c1-14-11-15(2)22(19-14)6-4-5-20(3)13-16-12-18-17(24-16)21-7-9-23-10-8-21/h11-12H,4-10,13H2,1-3H3
• InChIKey: QWYKTYDUTFWMEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](methyl){[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}amine
• IUPAC传统名: [3-(3,5-dimethylpyrazol-1-yl)propyl](methyl){[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}amine
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]propan-1-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9114477
• LogD (pH = 7.4): 0.85428286
• Log P: 1.9001404
• 摩尔折射率: 110.1686 cm^3
• 极化性: 37.160606 Å^3
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.92
• LOG S: -1.53
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 7