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

• ChemBase编号: 378422
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1ccc(OCC(=O)N)cc1)C1CC1
• Canonical SMILES: NC(=O)COc1ccc(cc1)C(=O)N(C1CC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C19H24N4O3/c1-12-17(13(2)22(3)21-12)10-23(15-6-7-15)19(25)14-4-8-16(9-5-14)26-11-18(20)24/h4-5,8-9,15H,6-7,10-11H2,1-3H3,(H2,20,24)
• InChIKey: DBGKIBWERRCDCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(carbamoylmethoxy)-N-cyclopropyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]benzamide
• IUPAC传统名: 4-(carbamoylmethoxy)-N-cyclopropyl-N-[(trimethylpyrazol-4-yl)methyl]benzamide
• 别名: 4-(2-amino-2-oxoethoxy)-N-cyclopropyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.881069
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7313657
• LogD (pH = 7.4): 0.7334108
• Log P: 0.7334369
• 摩尔折射率: 109.7682 cm^3
• 极化性: 37.077568 Å^3
• 极化表面积: 90.45 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: 4
• 质子供体: 1
• Log P: 0.42
• LOG S: -2.15
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 7