5-methyl-N-[2-(1-methylpiperidin-3-yl)ethyl]-1-(pyridin-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 558499
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(c(n(nc1)c1ncccc1)C)C(=O)NCCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCNC(=O)c1cnn(c1C)c1ccccn1
• InChI: InChI=1S/C18H25N5O/c1-14-16(12-21-23(14)17-7-3-4-9-19-17)18(24)20-10-8-15-6-5-11-22(2)13-15/h3-4,7,9,12,15H,5-6,8,10-11,13H2,1-2H3,(H,20,24)
• InChIKey: ZWQLWCCRKCPOIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[2-(1-methylpiperidin-3-yl)ethyl]-1-(pyridin-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-methyl-N-[2-(1-methylpiperidin-3-yl)ethyl]-1-(pyridin-2-yl)pyrazole-4-carboxamide
• 别名: 5-methyl-N-[2-(1-methylpiperidin-3-yl)ethyl]-1-pyridin-2-yl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.6298065
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.716929
• LogD (pH = 7.4): -0.35956138
• Log P: 1.6417027
• 摩尔折射率: 96.5712 cm^3
• 极化性: 35.969784 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: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.62
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5