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

• ChemBase编号: 789295
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1ccc(c2n[nH]cc2)cc1)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1c(C)nn(c1C)C)c1ccc(cc1)c1cc[nH]n1
• InChI: InChI=1S/C20H23N5O/c1-13-18(14(2)24(3)23-13)12-25(17-8-9-17)20(26)16-6-4-15(5-7-16)19-10-11-21-22-19/h4-7,10-11,17H,8-9,12H2,1-3H3,(H,21,22)
• InChIKey: RIJDDYZPJDLALZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.758946
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5551076
• LogD (pH = 7.4): 2.5572991
• Log P: 2.557327
• 摩尔折射率: 113.8498 cm^3
• 极化性: 39.238632 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.89
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5