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

• ChemBase编号: 536623
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(n(nc(c1)C)CC)C(=O)N1CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCCC(C1)Nc1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C21H30N4O/c1-5-25-20(13-16(4)23-25)21(26)24-12-6-7-19(14-24)22-18-10-8-17(9-11-18)15(2)3/h8-11,13,15,19,22H,5-7,12,14H2,1-4H3
• InChIKey: ZRNDEDZUFBZJAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.991759
• LogD (pH = 7.4): 3.090927
• Log P: 3.0923502
• 摩尔折射率: 118.7356 cm^3
• 极化性: 39.99928 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 3.86
• LOG S: -6.04
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3