3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 399408
• 分子式: C28H32N4O2S
• 平均质量: 488.64428
• 单一同位素质量: 488.22459728
• SMILES: n1(nc(cc1C)C)CCC(=O)N(Cc1c(nc2c(c1)ccc(c2)C)c1sccc1)CC1OCCC1
• Canonical SMILES: Cc1ccc2c(c1)nc(c(c2)CN(C(=O)CCn1nc(cc1C)C)CC1CCCO1)c1cccs1
• InChI: InChI=1S/C28H32N4O2S/c1-19-8-9-22-16-23(28(29-25(22)14-19)26-7-5-13-35-26)17-31(18-24-6-4-12-34-24)27(33)10-11-32-21(3)15-20(2)30-32/h5,7-9,13-16,24H,4,6,10-12,17-18H2,1-3H3
• InChIKey: QXFNTCWILAPJEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-(3,5-dimethylpyrazol-1-yl)-N-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[7-methyl-2-(2-thienyl)-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.707785
• LogD (pH = 7.4): 4.7117543
• Log P: 4.711805
• 摩尔折射率: 150.5861 cm^3
• 极化性: 56.006973 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.54
• LOG S: -7.22
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 8