4-methoxy-N-[3-methyl-1-(propan-2-yl)-1H-pyrazol-5-yl]-4-(prop-2-en-1-yl)piperidine-1-carboxamide

• ChemBase编号: 635926
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(n(nc(c1)C)C(C)C)NC(=O)N1CCC(CC1)(OC)CC=C
• Canonical SMILES: C=CCC1(OC)CCN(CC1)C(=O)Nc1cc(nn1C(C)C)C
• InChI: InChI=1S/C17H28N4O2/c1-6-7-17(23-5)8-10-20(11-9-17)16(22)18-15-12-14(4)19-21(15)13(2)3/h6,12-13H,1,7-11H2,2-5H3,(H,18,22)
• InChIKey: DHEQINAOSHFLIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-[3-methyl-1-(propan-2-yl)-1H-pyrazol-5-yl]-4-(prop-2-en-1-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(2-isopropyl-5-methylpyrazol-3-yl)-4-methoxy-4-(prop-2-en-1-yl)piperidine-1-carboxamide
• 别名: 4-allyl-N-(1-isopropyl-3-methyl-1H-pyrazol-5-yl)-4-methoxypiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.209319
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6510253
• LogD (pH = 7.4): 1.6515259
• Log P: 1.6515329
• 摩尔折射率: 103.5895 cm^3
• 极化性: 34.82122 Å^3
• 极化表面积: 59.39 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: 2.34
• LOG S: -3.54
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5