N'-(3,5-dimethylphenyl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]propanediamide

• ChemBase编号: 688497
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1[nH]c(c2c1CCCC2)CCNC(=O)CC(=O)Nc1cc(cc(c1)C)C
• Canonical SMILES: O=C(CC(=O)Nc1cc(C)cc(c1)C)NCCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C20H26N4O2/c1-13-9-14(2)11-15(10-13)22-20(26)12-19(25)21-8-7-18-16-5-3-4-6-17(16)23-24-18/h9-11H,3-8,12H2,1-2H3,(H,21,25)(H,22,26)(H,23,24)
• InChIKey: WTCQTSASLFODGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(3,5-dimethylphenyl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]propanediamide
• IUPAC传统名: N'-(3,5-dimethylphenyl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]propanediamide
• 别名: N-(3,5-dimethylphenyl)-N'-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]malonamide

理论计算性质

JChem

• Acid pKa: 13.1632395
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.8806682
• LogD (pH = 7.4): 2.8815372
• Log P: 2.881549
• 摩尔折射率: 104.1677 cm^3
• 极化性: 38.35436 Å^3
• 极化表面积: 86.88 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: 3
• 质子供体: 3
• Log P: 2.29
• LOG S: -3.74
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 6