3-(4-methyl-1,3-thiazol-5-yl)-1-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 453744
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: c1(nc2c([nH]1)cccc2C)C1N(C(=O)CCc2c(ncs2)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1[nH]c2c(n1)c(C)ccc2)CCc1scnc1C
• InChI: InChI=1S/C19H22N4OS/c1-12-5-3-6-14-18(12)22-19(21-14)15-7-4-10-23(15)17(24)9-8-16-13(2)20-11-25-16/h3,5-6,11,15H,4,7-10H2,1-2H3,(H,21,22)
• InChIKey: IYZOLPOFVMIWHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-1-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-1-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]propan-1-one
• 别名: 4-methyl-2-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]pyrrolidin-2-yl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.904267
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6325858
• LogD (pH = 7.4): 2.830358
• Log P: 2.8336475
• 摩尔折射率: 98.4978 cm^3
• 极化性: 38.89843 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.31
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4