4-(5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine

• ChemBase编号: 508156
• 分子式: C17H25N5OS
• 平均质量: 347.4783
• 单一同位素质量: 347.17798145
• SMILES: n1(nc(cc1C)C)C1CN(Cc2sc(nc2)N2CCOCC2)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C17H25N5OS/c1-13-9-14(2)22(19-13)15-3-4-20(11-15)12-16-10-18-17(24-16)21-5-7-23-8-6-21/h9-10,15H,3-8,11-12H2,1-2H3
• InChIKey: HCCZGFNBUFBUSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.65688986
• LogD (pH = 7.4): 1.1054695
• Log P: 1.7883825
• 摩尔折射率: 107.8698 cm^3
• 极化性: 36.43962 Å^3
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.32
• LOG S: -1.0
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 4