2-{1-[(1-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-2-yl}-1,3-thiazole

• ChemBase编号: 599527
• 分子式: C12H16N4S
• 平均质量: 248.34724
• 单一同位素质量: 248.10956753
• SMILES: N1(Cc2n(cnc2)C)C(c2nccs2)CCC1
• Canonical SMILES: Cn1cncc1CN1CCCC1c1nccs1
• InChI: InChI=1S/C12H16N4S/c1-15-9-13-7-10(15)8-16-5-2-3-11(16)12-14-4-6-17-12/h4,6-7,9,11H,2-3,5,8H2,1H3
• InChIKey: COOMBFXBDAPWFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(1-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-2-yl}-1,3-thiazole
• IUPAC传统名: 2-{1-[(3-methylimidazol-4-yl)methyl]pyrrolidin-2-yl}-1,3-thiazole
• 别名: 2-{1-[(1-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-2-yl}-1,3-thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.315443
• LogD (pH = 7.4): 0.91000354
• Log P: 1.0140358
• 摩尔折射率: 68.764 cm^3
• 极化性: 26.281006 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.31
• LOG S: -0.27
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3