5-({[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]carbamoyl}amino)-2-methoxy-N-methylbenzamide

• ChemBase编号: 757218
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: n1n(c(cc1C)C)CCCNC(=O)Nc1cc(C(=O)NC)c(cc1)OC
• Canonical SMILES: CNC(=O)c1cc(ccc1OC)NC(=O)NCCCn1nc(cc1C)C
• InChI: InChI=1S/C18H25N5O3/c1-12-10-13(2)23(22-12)9-5-8-20-18(25)21-14-6-7-16(26-4)15(11-14)17(24)19-3/h6-7,10-11H,5,8-9H2,1-4H3,(H,19,24)(H2,20,21,25)
• InChIKey: RVRVPRNFZQZXJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]carbamoyl}amino)-2-methoxy-N-methylbenzamide
• IUPAC传统名: 5-({[3-(3,5-dimethylpyrazol-1-yl)propyl]carbamoyl}amino)-2-methoxy-N-methylbenzamide
• 别名: 5-[({[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]amino}carbonyl)amino]-2-methoxy-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.46542
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.6351446
• LogD (pH = 7.4): 0.638165
• Log P: 0.638204
• 摩尔折射率: 112.5317 cm^3
• 极化性: 37.182816 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: 1.04
• LOG S: -2.71
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 7