4-({[3-(4-methyl-1H-pyrazol-1-yl)propyl]carbamoyl}amino)-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 537126
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: n1n(cc(c1)C)CCCNC(=O)Nc1ccc(C(=O)NCC2OCCC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)NCC1CCCO1)NCCCn1ncc(c1)C
• InChI: InChI=1S/C20H27N5O3/c1-15-12-23-25(14-15)10-3-9-21-20(27)24-17-7-5-16(6-8-17)19(26)22-13-18-4-2-11-28-18/h5-8,12,14,18H,2-4,9-11,13H2,1H3,(H,22,26)(H2,21,24,27)
• InChIKey: GILGUXSRRDTQML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[3-(4-methyl-1H-pyrazol-1-yl)propyl]carbamoyl}amino)-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: 4-({[3-(4-methylpyrazol-1-yl)propyl]carbamoyl}amino)-N-(oxolan-2-ylmethyl)benzamide
• 别名: 4-[({[3-(4-methyl-1H-pyrazol-1-yl)propyl]amino}carbonyl)amino]-N-(tetrahydrofuran-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.981409
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3968298
• LogD (pH = 7.4): 1.3969516
• Log P: 1.3969542
• 摩尔折射率: 119.6232 cm^3
• 极化性: 40.226604 Å^3
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.13
• LOG S: -2.98
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 8