1-ethyl-3-(2-methylpropyl)-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 670981
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NC1CCN(C(=O)c2ccncc2)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)NC1CCN(CC1)C(=O)c1ccncc1)CC(C)C
• InChI: InChI=1S/C21H29N5O2/c1-4-26-19(14-18(24-26)13-15(2)3)20(27)23-17-7-11-25(12-8-17)21(28)16-5-9-22-10-6-16/h5-6,9-10,14-15,17H,4,7-8,11-13H2,1-3H3,(H,23,27)
• InChIKey: USWZXOHNJDIAFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(2-methylpropyl)-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-5-(2-methylpropyl)-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isobutyl-N-(1-isonicotinoyl-4-piperidinyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.528174
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2029746
• LogD (pH = 7.4): 1.2058902
• Log P: 1.2059276
• 摩尔折射率: 120.1665 cm^3
• 极化性: 40.888435 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.39
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6