5-cyclopropyl-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 465768
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(c([nH]nc1C)C1CC1)C(=O)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1c(C)n[nH]c1C1CC1
• InChI: InChI=1S/C16H26N4O2/c1-11-14(15(19-18-11)12-5-6-12)16(22)17-7-9-20-8-3-2-4-13(20)10-21/h12-13,21H,2-10H2,1H3,(H,17,22)(H,18,19)
• InChIKey: WIZMAUBUKGWAEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclopropyl-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-5-methyl-2H-pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.995558
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.090136
• LogD (pH = 7.4): -0.32977766
• Log P: 0.3451227
• 摩尔折射率: 86.7787 cm^3
• 极化性: 32.622524 Å^3
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.45
• LOG S: -2.67
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 6