1-ethyl-N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 436126
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NCC1CN(Cc2occc2)CCC1
• Canonical SMILES: CCn1nc(cc1C(=O)NCC1CCCN(C1)Cc1ccco1)CC(C)C
• InChI: InChI=1S/C21H32N4O2/c1-4-25-20(12-18(23-25)11-16(2)3)21(26)22-13-17-7-5-9-24(14-17)15-19-8-6-10-27-19/h6,8,10,12,16-17H,4-5,7,9,11,13-15H2,1-3H3,(H,22,26)
• InChIKey: CPRDPQFAGWSTPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: 1-ethyl-N-{[1-(2-furylmethyl)-3-piperidinyl]methyl}-3-isobutyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.420897
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.13049762
• LogD (pH = 7.4): 1.6380612
• Log P: 2.6294084
• 摩尔折射率: 119.1044 cm^3
• 极化性: 41.01116 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.99
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 8