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

• ChemBase编号: 533117
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(c(n(nc1)C)C)CNC(=O)Nc1ccc(C(=O)NCC2OCCC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)NCC1CCCO1)NCc1cnn(c1C)C
• InChI: InChI=1S/C19H25N5O3/c1-13-15(11-22-24(13)2)10-21-19(26)23-16-7-5-14(6-8-16)18(25)20-12-17-4-3-9-27-17/h5-8,11,17H,3-4,9-10,12H2,1-2H3,(H,20,25)(H2,21,23,26)
• InChIKey: BUZARDMCZPCGIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.95227
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.9456469
• LogD (pH = 7.4): 0.94588244
• Log P: 0.9458866
• 摩尔折射率: 115.3899 cm^3
• 极化性: 38.30945 Å^3
• 极化表面积: 97.28 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: 3
• Log P: 0.38
• LOG S: -2.23
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 6