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

• ChemBase编号: 789743
• 分子式: C16H23N5OS
• 平均质量: 333.45172
• 单一同位素质量: 333.16233138
• SMILES: n1(C2CN(C2)Cc2sc(nc2)N2CCOCC2)nc(cc1C)C
• Canonical SMILES: Cc1cc(nn1C1CN(C1)Cc1cnc(s1)N1CCOCC1)C
• InChI: InChI=1S/C16H23N5OS/c1-12-7-13(2)21(18-12)14-9-19(10-14)11-15-8-17-16(23-15)20-3-5-22-6-4-20/h7-8,14H,3-6,9-11H2,1-2H3
• InChIKey: QNUZOCVMEUCWOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine
• IUPAC传统名: 4-(5-{[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine
• 别名: 4-(5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-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): 0.86800337
• LogD (pH = 7.4): 1.6955138
• Log P: 1.7284228
• 摩尔折射率: 103.0044 cm^3
• 极化性: 34.604523 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: -0.01
• LOG S: -0.61
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 4