4-({[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]carbamoyl}amino)-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 618613
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: n1(nc(cc1C)C)CCNC(=O)Nc1ccc(C(=O)NCC2OCCC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)NCC1CCCO1)NCCn1nc(cc1C)C
• InChI: InChI=1S/C20H27N5O3/c1-14-12-15(2)25(24-14)10-9-21-20(27)23-17-7-5-16(6-8-17)19(26)22-13-18-4-3-11-28-18/h5-8,12,18H,3-4,9-11,13H2,1-2H3,(H,22,26)(H2,21,23,27)
• InChIKey: XGVYWKYDCDOOCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]carbamoyl}amino)-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: 4-({[2-(3,5-dimethylpyrazol-1-yl)ethyl]carbamoyl}amino)-N-(oxolan-2-ylmethyl)benzamide
• 别名: 4-[({[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}carbonyl)amino]-N-(tetrahydrofuran-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.972819
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1515249
• LogD (pH = 7.4): 1.1544658
• Log P: 1.1545045
• 摩尔折射率: 119.4578 cm^3
• 极化性: 40.147182 Å^3
• 极化表面积: 97.28 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: 3
• Log P: 1.37
• LOG S: -3.18
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 7