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

• ChemBase编号: 647270
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: C(=O)(c1cc(c2cn(nc2)C)nc2c1cccc2)N1[C@H](CN2CCCC2)CCC1
• Canonical SMILES: Cn1ncc(c1)c1nc2ccccc2c(c1)C(=O)N1CCC[C@H]1CN1CCCC1
• InChI: InChI=1S/C23H27N5O/c1-26-15-17(14-24-26)22-13-20(19-8-2-3-9-21(19)25-22)23(29)28-12-6-7-18(28)16-27-10-4-5-11-27/h2-3,8-9,13-15,18H,4-7,10-12,16H2,1H3/t18-/m0/s1
• InChIKey: IMDOOKDZBWVOSU-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-pyrazol-4-yl)-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinoline
• IUPAC传统名: 2-(1-methylpyrazol-4-yl)-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinoline
• 别名: 2-(1-methyl-1H-pyrazol-4-yl)-4-{[(2S)-2-(pyrrolidin-1-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): -0.42194876
• LogD (pH = 7.4): 1.170779
• Log P: 2.7798352
• 摩尔折射率: 125.29 cm^3
• 极化性: 45.996044 Å^3
• 极化表面积: 54.26 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: 2.79
• LOG S: -4.42
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4