1-methyl-5-phenyl-N-[(3R)-piperidin-3-yl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 465653
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: c1(nn(c(c1)c1ccccc1)C)C(=O)N[C@H]1CNCCC1
• Canonical SMILES: O=C(c1nn(c(c1)c1ccccc1)C)N[C@@H]1CCCNC1
• InChI: InChI=1S/C16H20N4O/c1-20-15(12-6-3-2-4-7-12)10-14(19-20)16(21)18-13-8-5-9-17-11-13/h2-4,6-7,10,13,17H,5,8-9,11H2,1H3,(H,18,21)/t13-/m1/s1
• InChIKey: JDMCTHBQCYOTPV-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-phenyl-N-[(3R)-piperidin-3-yl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 1-methyl-5-phenyl-N-[(3R)-piperidin-3-yl]pyrazole-3-carboxamide
• 别名: 1-methyl-5-phenyl-N-[(3R)-piperidin-3-yl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.346165
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6460179
• LogD (pH = 7.4): -0.5658033
• Log P: 1.5296602
• 摩尔折射率: 93.5138 cm^3
• 极化性: 32.696682 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.77
• LOG S: -1.93
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 3