3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[4-(oxolan-2-ylmethoxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 343222
• 分子式: C26H32N4O3
• 平均质量: 448.55728
• 单一同位素质量: 448.2474409
• SMILES: n1(nc(cc1C)C)CCC(=O)N(Cc1cnccc1)Cc1ccc(OCC2OCCC2)cc1
• Canonical SMILES: O=C(N(Cc1cccnc1)Cc1ccc(cc1)OCC1CCCO1)CCn1nc(cc1C)C
• InChI: InChI=1S/C26H32N4O3/c1-20-15-21(2)30(28-20)13-11-26(31)29(18-23-5-3-12-27-16-23)17-22-7-9-24(10-8-22)33-19-25-6-4-14-32-25/h3,5,7-10,12,15-16,25H,4,6,11,13-14,17-19H2,1-2H3
• InChIKey: JBIKGZSBLXWHKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[4-(oxolan-2-ylmethoxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-(3,5-dimethylpyrazol-1-yl)-N-{[4-(oxolan-2-ylmethoxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(3-pyridinylmethyl)-N-[4-(tetrahydro-2-furanylmethoxy)benzyl]propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5043414
• LogD (pH = 7.4): 2.5785868
• Log P: 2.5796344
• 摩尔折射率: 138.8884 cm^3
• 极化性: 49.206932 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.44
• LOG S: -5.08
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 10