N-[5-({cyclopropyl[(1-methyl-1H-pyrazol-4-yl)methyl]carbamoyl}amino)-2-methoxyphenyl]acetamide

• ChemBase编号: 508977
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: C(=O)(N(C1CC1)Cc1cn(nc1)C)Nc1cc(NC(=O)C)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)C)NC(=O)N(C1CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C18H23N5O3/c1-12(24)20-16-8-14(4-7-17(16)26-3)21-18(25)23(15-5-6-15)11-13-9-19-22(2)10-13/h4,7-10,15H,5-6,11H2,1-3H3,(H,20,24)(H,21,25)
• InChIKey: LLDNGIKRXVRXJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-({cyclopropyl[(1-methyl-1H-pyrazol-4-yl)methyl]carbamoyl}amino)-2-methoxyphenyl]acetamide
• IUPAC传统名: N-[5-({cyclopropyl[(1-methylpyrazol-4-yl)methyl]carbamoyl}amino)-2-methoxyphenyl]acetamide
• 别名: N-{5-[({cyclopropyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}carbonyl)amino]-2-methoxyphenyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.408054
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0226192
• LogD (pH = 7.4): 1.0226946
• Log P: 1.0226996
• 摩尔折射率: 111.4445 cm^3
• 极化性: 36.736725 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: 0.29
• LOG S: -3.36
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6