1-(8-methylquinolin-5-yl)-3-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}urea

• ChemBase编号: 738539
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: C1(CC1)(Cn1nccc1)CNC(=O)Nc1c2c(nccc2)c(cc1)C
• Canonical SMILES: O=C(Nc1ccc(c2c1cccn2)C)NCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C19H21N5O/c1-14-5-6-16(15-4-2-9-20-17(14)15)23-18(25)21-12-19(7-8-19)13-24-11-3-10-22-24/h2-6,9-11H,7-8,12-13H2,1H3,(H2,21,23,25)
• InChIKey: KWNDJTPGFLABNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(8-methylquinolin-5-yl)-3-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}urea
• IUPAC传统名: 1-(8-methylquinolin-5-yl)-3-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}urea
• 别名: N-(8-methylquinolin-5-yl)-N'-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}urea

理论计算性质

JChem

• Acid pKa: 12.996711
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5476546
• LogD (pH = 7.4): 2.569367
• Log P: 2.5696526
• 摩尔折射率: 108.2718 cm^3
• 极化性: 37.76631 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.81
• LOG S: -3.19
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5