2-(1-methyl-1H-pyrazol-4-yl)-4-[2-(pyridin-3-ylmethyl)pyrrolidine-1-carbonyl]quinoline

• ChemBase编号: 430766
• 分子式: C24H23N5O
• 平均质量: 397.47232
• 单一同位素质量: 397.19026038
• SMILES: C(=O)(c1cc(c2cn(nc2)C)nc2c1cccc2)N1C(Cc2cnccc2)CCC1
• Canonical SMILES: Cn1ncc(c1)c1nc2ccccc2c(c1)C(=O)N1CCCC1Cc1cccnc1
• InChI: InChI=1S/C24H23N5O/c1-28-16-18(15-26-28)23-13-21(20-8-2-3-9-22(20)27-23)24(30)29-11-5-7-19(29)12-17-6-4-10-25-14-17/h2-4,6,8-10,13-16,19H,5,7,11-12H2,1H3
• InChIKey: FYIXCVMFUWSLEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-pyrazol-4-yl)-4-[2-(pyridin-3-ylmethyl)pyrrolidine-1-carbonyl]quinoline
• IUPAC传统名: 2-(1-methylpyrazol-4-yl)-4-[2-(pyridin-3-ylmethyl)pyrrolidine-1-carbonyl]quinoline
• 别名: 2-(1-methyl-1H-pyrazol-4-yl)-4-{[2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]carbonyl}quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0602593
• LogD (pH = 7.4): 3.1495547
• Log P: 3.150855
• 摩尔折射率: 126.9406 cm^3
• 极化性: 46.529396 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 2.51
• LOG S: -2.94
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4