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

• ChemBase编号: 545964
• 分子式: C17H18ClN5O
• 平均质量: 343.81072
• 单一同位素质量: 343.1199879
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)cc(cc4)C)CCC2)n(ncc1Cl)C
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)c1c(Cl)cnn1C
• InChI: InChI=1S/C17H18ClN5O/c1-10-5-6-12-13(8-10)21-16(20-12)14-4-3-7-23(14)17(24)15-11(18)9-19-22(15)2/h5-6,8-9,14H,3-4,7H2,1-2H3,(H,20,21)
• InChIKey: YLUVOLRHNMMTNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.603439
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2759976
• LogD (pH = 7.4): 2.435681
• Log P: 2.438217
• 摩尔折射率: 103.6931 cm^3
• 极化性: 35.964073 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.9
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 2