3-{[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 525555
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)CN(Cc1n[nH]c2c1CCCC2)C
• Canonical SMILES: CN(Cc1cc2ccccc2[nH]c1=O)Cc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C19H22N4O/c1-23(12-18-15-7-3-5-9-17(15)21-22-18)11-14-10-13-6-2-4-8-16(13)20-19(14)24/h2,4,6,8,10H,3,5,7,9,11-12H2,1H3,(H,20,24)(H,21,22)
• InChIKey: INZPLEXWZVFQFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]methyl}-1H-quinolin-2-one
• 别名: 3-{[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]methyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.5498495
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3788415
• LogD (pH = 7.4): 2.6387987
• Log P: 2.7471452
• 摩尔折射率: 98.4293 cm^3
• 极化性: 36.082287 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 3.26
• LOG S: -4.33
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 4