4-({methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]carbamoyl}amino)-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 469827
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: C(=O)(Nc1ccc(C(=O)NCC2OCCC2)cc1)N(CCc1cn(nc1)C)C
• Canonical SMILES: O=C(N(CCc1cnn(c1)C)C)Nc1ccc(cc1)C(=O)NCC1CCCO1
• InChI: InChI=1S/C20H27N5O3/c1-24(10-9-15-12-22-25(2)14-15)20(27)23-17-7-5-16(6-8-17)19(26)21-13-18-4-3-11-28-18/h5-8,12,14,18H,3-4,9-11,13H2,1-2H3,(H,21,26)(H,23,27)
• InChIKey: HWACEOFQZYEUMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]carbamoyl}amino)-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: 4-({methyl[2-(1-methylpyrazol-4-yl)ethyl]carbamoyl}amino)-N-(oxolan-2-ylmethyl)benzamide
• 别名: 4-[({methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}carbonyl)amino]-N-(tetrahydrofuran-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.853505
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2585604
• LogD (pH = 7.4): 1.2586598
• Log P: 1.2586626
• 摩尔折射率: 119.8919 cm^3
• 极化性: 40.222115 Å^3
• 极化表面积: 88.49 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: 2
• Log P: 0.2
• LOG S: -3.49
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7