N-{3-[(1-methylpiperidin-4-yl)oxy]propyl}-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 629238
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCCCOC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)OCCCNC(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C16H28N4O2/c1-13(2)20-12-14(11-18-20)16(21)17-7-4-10-22-15-5-8-19(3)9-6-15/h11-13,15H,4-10H2,1-3H3,(H,17,21)
• InChIKey: DADUFAUYRCCXNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(1-methylpiperidin-4-yl)oxy]propyl}-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-{3-[(1-methylpiperidin-4-yl)oxy]propyl}pyrazole-4-carboxamide
• 别名: 1-isopropyl-N-{3-[(1-methyl-4-piperidinyl)oxy]propyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.417248
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.910064
• LogD (pH = 7.4): -1.3145415
• Log P: 0.28859556
• 摩尔折射率: 99.4639 cm^3
• 极化性: 33.492435 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.24
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7