3-{1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 480249
• 分子式: C23H38N4O3
• 平均质量: 418.57282
• 单一同位素质量: 418.2943911
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1CCC(CC1)CCC(=O)NCC1OCCC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCC(CC1)CCC(=O)NCC1CCCO1)CC(C)C
• InChI: InChI=1S/C23H38N4O3/c1-4-27-21(15-19(25-27)14-17(2)3)23(29)26-11-9-18(10-12-26)7-8-22(28)24-16-20-6-5-13-30-20/h15,17-18,20H,4-14,16H2,1-3H3,(H,24,28)
• InChIKey: BZFGYCJHTNLARW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-{1-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-{1-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.420629
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.080925
• LogD (pH = 7.4): 2.0810034
• Log P: 2.0810044
• 摩尔折射率: 129.3589 cm^3
• 极化性: 45.265972 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.28
• LOG S: -5.49
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7