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

• ChemBase编号: 839783
• 分子式: C17H22N6S
• 平均质量: 342.46178
• 单一同位素质量: 342.16266573
• SMILES: c1(sc(nc1)N1CCCC1)c1n(ccn1)CCn1nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCn1ccnc1c1cnc(s1)N1CCCC1
• InChI: InChI=1S/C17H22N6S/c1-13-11-14(2)23(20-13)10-9-21-8-5-18-16(21)15-12-19-17(24-15)22-6-3-4-7-22/h5,8,11-12H,3-4,6-7,9-10H2,1-2H3
• InChIKey: HXDWZDHLAFPIFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1H-imidazol-2-yl}-2-(pyrrolidin-1-yl)-1,3-thiazole
• IUPAC传统名: 5-{1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]imidazol-2-yl}-2-(pyrrolidin-1-yl)-1,3-thiazole
• 别名: 5-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1H-imidazol-2-yl}-2-pyrrolidin-1-yl-1,3-thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.308366
• LogD (pH = 7.4): 2.51379
• Log P: 2.5173247
• 摩尔折射率: 118.1801 cm^3
• 极化性: 36.425953 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.72
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5