4-methyl-2-(2-{5-[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-4-phenyl-1H-imidazol-1-yl}ethyl)-1,3-thiazole

• ChemBase编号: 460671
• 分子式: C22H23N5S
• 平均质量: 389.51652
• 单一同位素质量: 389.16741676
• SMILES: c1(c2c(ncn2CCc2nc(cs2)C)c2ccccc2)c(n(nc1)CC=C)C
• Canonical SMILES: C=CCn1ncc(c1C)c1n(cnc1c1ccccc1)CCc1scc(n1)C
• InChI: InChI=1S/C22H23N5S/c1-4-11-27-17(3)19(13-24-27)22-21(18-8-6-5-7-9-18)23-15-26(22)12-10-20-25-16(2)14-28-20/h4-9,13-15H,1,10-12H2,2-3H3
• InChIKey: AYSLGMXDUFVISM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(2-{5-[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-4-phenyl-1H-imidazol-1-yl}ethyl)-1,3-thiazole
• IUPAC传统名: 4-methyl-2-(2-{5-[5-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]-4-phenylimidazol-1-yl}ethyl)-1,3-thiazole
• 别名: 2-{2-[5-(1-allyl-5-methyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-4-methyl-1,3-thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7204754
• LogD (pH = 7.4): 3.860068
• Log P: 3.8622406
• 摩尔折射率: 125.3421 cm^3
• 极化性: 45.58549 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.82
• LOG S: -7.01
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 7