N-(3,4-dimethylphenyl)-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-amine

• ChemBase编号: 503487
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(C(=O)N2CC(Nc3cc(c(cc3)C)C)CCC2)cc(n[nH]1)C(C)C
• Canonical SMILES: CC(c1n[nH]c(c1)C(=O)N1CCCC(C1)Nc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C20H28N4O/c1-13(2)18-11-19(23-22-18)20(25)24-9-5-6-17(12-24)21-16-8-7-14(3)15(4)10-16/h7-8,10-11,13,17,21H,5-6,9,12H2,1-4H3,(H,22,23)
• InChIKey: KCYOVRXOFBTWHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethylphenyl)-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-amine
• IUPAC传统名: N-(3,4-dimethylphenyl)-1-(5-isopropyl-2H-pyrazole-3-carbonyl)piperidin-3-amine
• 别名: N-(3,4-dimethylphenyl)-1-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 9.721436
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4875293
• LogD (pH = 7.4): 3.6329608
• Log P: 3.637222
• 摩尔折射率: 103.864 cm^3
• 极化性: 38.161568 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.88
• LOG S: -5.54
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3