N-cyclopropyl-4-(3-hydroxy-3-methylbutyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]benzamide

• ChemBase编号: 535474
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1ccc(cc1)CCC(O)(C)C)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1c(C)nn(c1C)C)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C22H31N3O2/c1-15-20(16(2)24(5)23-15)14-25(19-10-11-19)21(26)18-8-6-17(7-9-18)12-13-22(3,4)27/h6-9,19,27H,10-14H2,1-5H3
• InChIKey: RCDWQBGNZYZDLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-(3-hydroxy-3-methylbutyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]benzamide
• IUPAC传统名: N-cyclopropyl-4-(3-hydroxy-3-methylbutyl)-N-[(trimethylpyrazol-4-yl)methyl]benzamide
• 别名: N-cyclopropyl-4-(3-hydroxy-3-methylbutyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.881028
• LogD (pH = 7.4): 2.883073
• Log P: 2.8830993
• 摩尔折射率: 120.6271 cm^3
• 极化性: 41.228813 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7
• 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: -3.43
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7