N-(cyclobutylmethyl)-N-(oxolan-2-ylmethyl)-4-(1H-pyrazol-3-yl)benzamide

• ChemBase编号: 330622
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N(C(=O)c1ccc(c2n[nH]cc2)cc1)(CC1OCCC1)CC1CCC1
• Canonical SMILES: O=C(c1ccc(cc1)c1cc[nH]n1)N(CC1CCCO1)CC1CCC1
• InChI: InChI=1S/C20H25N3O2/c24-20(17-8-6-16(7-9-17)19-10-11-21-22-19)23(13-15-3-1-4-15)14-18-5-2-12-25-18/h6-11,15,18H,1-5,12-14H2,(H,21,22)
• InChIKey: KUUHJHRUEKXPFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclobutylmethyl)-N-(oxolan-2-ylmethyl)-4-(1H-pyrazol-3-yl)benzamide
• IUPAC传统名: N-(cyclobutylmethyl)-N-(oxolan-2-ylmethyl)-4-(1H-pyrazol-3-yl)benzamide
• 别名: N-(cyclobutylmethyl)-4-(1H-pyrazol-3-yl)-N-(tetrahydro-2-furanylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.759197
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2520843
• LogD (pH = 7.4): 3.252231
• Log P: 3.2522328
• 摩尔折射率: 98.1791 cm^3
• 极化性: 38.569405 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.21
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6