6-methyl-2-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole

• ChemBase编号: 359704
• 分子式: C16H17N5OS
• 平均质量: 327.40408
• 单一同位素质量: 327.11538119
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)cc(cc4)C)CCC2)c(nns1)C
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)c1snnc1C
• InChI: InChI=1S/C16H17N5OS/c1-9-5-6-11-12(8-9)18-15(17-11)13-4-3-7-21(13)16(22)14-10(2)19-20-23-14/h5-6,8,13H,3-4,7H2,1-2H3,(H,17,18)
• InChIKey: GDCVVJILBOIACH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 5-methyl-2-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)pyrrolidin-2-yl]-3H-1,3-benzodiazole
• 别名: 6-methyl-2-{1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-2-pyrrolidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.603446
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1766386
• LogD (pH = 7.4): 2.3363225
• Log P: 2.3388584
• 摩尔折射率: 88.781 cm^3
• 极化性: 34.183704 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.64
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2