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

• ChemBase编号: 560640
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1([nH]nc(c1)C)C(=O)NCC1CN(Cc2ncccc2)CCC1
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)NCC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C17H23N5O/c1-13-9-16(21-20-13)17(23)19-10-14-5-4-8-22(11-14)12-15-6-2-3-7-18-15/h2-3,6-7,9,14H,4-5,8,10-12H2,1H3,(H,19,23)(H,20,21)
• InChIKey: UUVPDYWCGGCTQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.878997
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5304089
• LogD (pH = 7.4): 0.12905943
• Log P: 0.5203536
• 摩尔折射率: 90.2933 cm^3
• 极化性: 34.121254 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: -0.35
• LOG S: -1.2
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5