1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-N-[4-(propan-2-yl)phenyl]piperidin-3-amine

• ChemBase编号: 675213
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(C(=O)N2CC(Nc3ccc(cc3)C(C)C)CCC2)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CCCC(C1)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C21H30N4O/c1-5-19-15(4)20(24-23-19)21(26)25-12-6-7-18(13-25)22-17-10-8-16(9-11-17)14(2)3/h8-11,14,18,22H,5-7,12-13H2,1-4H3,(H,23,24)
• InChIKey: MYSUETJTLZDLDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.70609
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7252312
• LogD (pH = 7.4): 3.8243792
• Log P: 3.8258235
• 摩尔折射率: 108.4391 cm^3
• 极化性: 40.002895 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.18
• LOG S: -5.96
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3