N-cyclopropyl-N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-2-(1H-pyrazol-1-yl)acetamide

• ChemBase编号: 427211
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(N(C1CC1)Cc1cc(OCC2COCC2)ccc1)Cn1nccc1
• Canonical SMILES: O=C(N(C1CC1)Cc1cccc(c1)OCC1COCC1)Cn1cccn1
• InChI: InChI=1S/C20H25N3O3/c24-20(13-22-9-2-8-21-22)23(18-5-6-18)12-16-3-1-4-19(11-16)26-15-17-7-10-25-14-17/h1-4,8-9,11,17-18H,5-7,10,12-15H2
• InChIKey: WLJWIEPKWYAAHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-2-(1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-cyclopropyl-N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-2-(pyrazol-1-yl)acetamide
• 别名: N-cyclopropyl-2-(1H-pyrazol-1-yl)-N-[3-(tetrahydro-3-furanylmethoxy)benzyl]acetamide

理论计算性质

JChem

• 极化性: 38.110516 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5705277
• LogD (pH = 7.4): 1.5706385
• Log P: 1.57064
• 摩尔折射率: 109.5423 cm^3

Provided by Chembridge

• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 0
• Log P: 1.59
• LOG S: -2.96