N-[5-carbamoyl-2-(2-methylpiperidin-1-yl)phenyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 695889
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(C(=O)Nc2c(N3C(C)CCCC3)ccc(C(=O)N)c2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)Nc1cc(ccc1N1CCCCC1C)C(=O)N)C
• InChI: InChI=1S/C21H29N5O2/c1-4-10-25-13-17(15(3)24-25)21(28)23-18-12-16(20(22)27)8-9-19(18)26-11-6-5-7-14(26)2/h8-9,12-14H,4-7,10-11H2,1-3H3,(H2,22,27)(H,23,28)
• InChIKey: CFJUBWYYZIETBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-carbamoyl-2-(2-methylpiperidin-1-yl)phenyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[5-carbamoyl-2-(2-methylpiperidin-1-yl)phenyl]-3-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-[5-(aminocarbonyl)-2-(2-methylpiperidin-1-yl)phenyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.994486
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7282343
• LogD (pH = 7.4): 2.7292924
• Log P: 2.7293165
• 摩尔折射率: 124.4268 cm^3
• 极化性: 41.257263 Å^3
• 极化表面积: 93.25 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: 2
• Log P: 2.85
• LOG S: -4.43
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 6