7-chloro-3-({methyl[(5-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 357933
• 分子式: C16H17ClN4O
• 平均质量: 316.78538
• 单一同位素质量: 316.10908886
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)Cl)CN(Cc1n[nH]c(c1)C)C
• Canonical SMILES: CN(Cc1cc2ccc(cc2[nH]c1=O)Cl)Cc1n[nH]c(c1)C
• InChI: InChI=1S/C16H17ClN4O/c1-10-5-14(20-19-10)9-21(2)8-12-6-11-3-4-13(17)7-15(11)18-16(12)22/h3-7H,8-9H2,1-2H3,(H,18,22)(H,19,20)
• InChIKey: PERSILLERZYVGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-3-({methyl[(5-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-chloro-3-({methyl[(5-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)-1H-quinolin-2-one
• 别名: 7-chloro-3-({methyl[(5-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.252076
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0375562
• LogD (pH = 7.4): 2.2416198
• Log P: 2.3344033
• 摩尔折射率: 90.8701 cm^3
• 极化性: 33.233894 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: 3.07
• LOG S: -4.13
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 4