N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-3-(3-methyl-1H-pyrazol-1-yl)propanamide

• ChemBase编号: 624869
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N(C(=O)CCn1nc(cc1)C)(C1CC1)Cc1ccc(OCC2CCC2)cc1
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc(cc1)OCC1CCC1)CCn1ccc(n1)C
• InChI: InChI=1S/C22H29N3O2/c1-17-11-13-24(23-17)14-12-22(26)25(20-7-8-20)15-18-5-9-21(10-6-18)27-16-19-3-2-4-19/h5-6,9-11,13,19-20H,2-4,7-8,12,14-16H2,1H3
• InChIKey: CLXYMGHZQJBWRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-3-(3-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-3-(3-methylpyrazol-1-yl)propanamide
• 别名: N-[4-(cyclobutylmethoxy)benzyl]-N-cyclopropyl-3-(3-methyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.144319
• LogD (pH = 7.4): 3.1453805
• Log P: 3.1453938
• 摩尔折射率: 116.7825 cm^3
• 极化性: 41.012882 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.62
• LOG S: -5.29
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 9