1-methyl-2-[1-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole

• ChemBase编号: 748260
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: c1(nc2c(n1C)cccc2)C1N(C(=O)c2nnn(c2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1nc2c(n1C)cccc2)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C21H20N6O/c1-25-18-11-6-5-10-16(18)22-20(25)19-12-7-13-26(19)21(28)17-14-27(24-23-17)15-8-3-2-4-9-15/h2-6,8-11,14,19H,7,12-13H2,1H3
• InChIKey: LXJGDZXBHLUMMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.20754
• LogD (pH = 7.4): 3.2862487
• Log P: 3.2873588
• 摩尔折射率: 106.3096 cm^3
• 极化性: 41.682064 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.45
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 3