1-[2-(6-chloro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-3-(1-methyl-1H-pyrazol-5-yl)propan-1-one

• ChemBase编号: 319940
• 分子式: C18H20ClN5O
• 平均质量: 357.8373
• 单一同位素质量: 357.13563797
• SMILES: c1(nc2c([nH]1)cc(cc2)Cl)C1N(C(=O)CCc2n(ncc2)C)CCC1
• Canonical SMILES: Clc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)CCc1ccnn1C
• InChI: InChI=1S/C18H20ClN5O/c1-23-13(8-9-20-23)5-7-17(25)24-10-2-3-16(24)18-21-14-6-4-12(19)11-15(14)22-18/h4,6,8-9,11,16H,2-3,5,7,10H2,1H3,(H,21,22)
• InChIKey: ZERKHPQIUIFJAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(6-chloro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-3-(1-methyl-1H-pyrazol-5-yl)propan-1-one
• IUPAC传统名: 1-[2-(5-chloro-3H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
• 别名: 6-chloro-2-{1-[3-(1-methyl-1H-pyrazol-5-yl)propanoyl]pyrrolidin-2-yl}-1H-benzimidazole

理论计算性质

Provided by Chembridge

• LOG S: -3.26
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 1.7

JChem

• 摩尔折射率: 107.4583 cm^3
• 极化性: 38.042973 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.028821
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0976834
• LogD (pH = 7.4): 2.1921709
• Log P: 2.193622