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

• ChemBase编号: 550337
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)NCCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCNC(=O)c1[nH]nc(c1)c1ccncc1
• InChI: InChI=1S/C17H23N5O/c1-22-10-2-3-13(12-22)4-9-19-17(23)16-11-15(20-21-16)14-5-7-18-8-6-14/h5-8,11,13H,2-4,9-10,12H2,1H3,(H,19,23)(H,20,21)
• InChIKey: KJPLEVCDFFFSTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.072758
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.347038
• LogD (pH = 7.4): -0.9823143
• Log P: 0.31223658
• 摩尔折射率: 91.0754 cm^3
• 极化性: 35.56222 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 0.18
• LOG S: -2.95
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5