3-(1-methyl-1H-pyrazol-5-yl)-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)propanamide

• ChemBase编号: 620401
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: n1(nccc1CCC(=O)NCC1CCN(Cc2oc(cc2)C)CC1)C
• Canonical SMILES: O=C(CCc1ccnn1C)NCC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C19H28N4O2/c1-15-3-5-18(25-15)14-23-11-8-16(9-12-23)13-20-19(24)6-4-17-7-10-21-22(17)2/h3,5,7,10,16H,4,6,8-9,11-14H2,1-2H3,(H,20,24)
• InChIKey: YFZVEFWREVFVPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrazol-5-yl)-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)propanamide
• IUPAC传统名: N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-3-(2-methylpyrazol-3-yl)propanamide
• 别名: N-({1-[(5-methyl-2-furyl)methyl]piperidin-4-yl}methyl)-3-(1-methyl-1H-pyrazol-5-yl)propanamide

理论计算性质

JChem

• Log P: 1.1359379
• 摩尔折射率: 110.0427 cm^3
• 极化性: 37.543133 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.301164
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.756221
• LogD (pH = 7.4): -0.008483617

Provided by Chembridge

• Log P: 0.94
• LOG S: -2.51
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1