3-(4-{4-[(tert-butylcarbamoyl)amino]phenyl}-3,5-dimethyl-1H-pyrazol-1-yl)propanamide

• ChemBase编号: 733705
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1n(c(c(c1C)c1ccc(NC(=O)NC(C)(C)C)cc1)C)CCC(=O)N
• Canonical SMILES: NC(=O)CCn1nc(c(c1C)c1ccc(cc1)NC(=O)NC(C)(C)C)C
• InChI: InChI=1S/C19H27N5O2/c1-12-17(13(2)24(23-12)11-10-16(20)25)14-6-8-15(9-7-14)21-18(26)22-19(3,4)5/h6-9H,10-11H2,1-5H3,(H2,20,25)(H2,21,22,26)
• InChIKey: SVHFMBFMOWAGMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{4-[(tert-butylcarbamoyl)amino]phenyl}-3,5-dimethyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: 3-(4-{4-[(tert-butylcarbamoyl)amino]phenyl}-3,5-dimethylpyrazol-1-yl)propanamide
• 别名: 3-[4-(4-{[(tert-butylamino)carbonyl]amino}phenyl)-3,5-dimethyl-1H-pyrazol-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.33719
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.4676074
• LogD (pH = 7.4): 1.4690971
• Log P: 1.4691167
• 摩尔折射率: 114.687 cm^3
• 极化性: 39.876003 Å^3
• 极化表面积: 102.04 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: 2.33
• LOG S: -3.8
• 极化表面积: 102.04 Å^2
• 可自由旋转的化学键: 6