3-ethyl-1-methyl-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 629769
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(n(nc(c1)CC)C)C(=O)NC1CN(Cc2ncccc2)CCC1
• Canonical SMILES: CCc1nn(c(c1)C(=O)NC1CCCN(C1)Cc1ccccn1)C
• InChI: InChI=1S/C18H25N5O/c1-3-14-11-17(22(2)21-14)18(24)20-16-8-6-10-23(13-16)12-15-7-4-5-9-19-15/h4-5,7,9,11,16H,3,6,8,10,12-13H2,1-2H3,(H,20,24)
• InChIKey: YDKWJUVRRSSEKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-methyl-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-ethyl-2-methyl-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]pyrazole-3-carboxamide
• 别名: 3-ethyl-1-methyl-N-[1-(2-pyridinylmethyl)-3-piperidinyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.533047
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22450466
• LogD (pH = 7.4): 1.2437607
• Log P: 1.299811
• 摩尔折射率: 105.1962 cm^3
• 极化性: 35.880817 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.63
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4