4-[2-(1H-imidazol-1-ylmethyl)pyrrolidine-1-carbonyl]-6-methyl-2-(1H-pyrazol-4-yl)quinoline

• ChemBase编号: 777272
• 分子式: C22H22N6O
• 平均质量: 386.44968
• 单一同位素质量: 386.18550935
• SMILES: C(=O)(c1c2c(nc(c3c[nH]nc3)c1)ccc(c2)C)N1C(Cn2cncc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)c1c[nH]nc1)C(=O)N1CCCC1Cn1cncc1
• InChI: InChI=1S/C22H22N6O/c1-15-4-5-20-18(9-15)19(10-21(26-20)16-11-24-25-12-16)22(29)28-7-2-3-17(28)13-27-8-6-23-14-27/h4-6,8-12,14,17H,2-3,7,13H2,1H3,(H,24,25)
• InChIKey: GHQQQNYOPYACML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1H-imidazol-1-ylmethyl)pyrrolidine-1-carbonyl]-6-methyl-2-(1H-pyrazol-4-yl)quinoline
• IUPAC传统名: 4-[2-(imidazol-1-ylmethyl)pyrrolidine-1-carbonyl]-6-methyl-2-(1H-pyrazol-4-yl)quinoline
• 别名: 4-{[2-(1H-imidazol-1-ylmethyl)-1-pyrrolidinyl]carbonyl}-6-methyl-2-(1H-pyrazol-4-yl)quinoline

理论计算性质

JChem

• Acid pKa: 12.355442
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.120513
• LogD (pH = 7.4): 2.5849729
• Log P: 2.6520655
• 摩尔折射率: 111.4956 cm^3
• 极化性: 44.214867 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.95
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4