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

• ChemBase编号: 681251
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(n(nc(c1)C)C)C(=O)NC1CN(Cc2ncccc2)CCC1
• Canonical SMILES: Cc1nn(c(c1)C(=O)NC1CCCN(C1)Cc1ccccn1)C
• InChI: InChI=1S/C17H23N5O/c1-13-10-16(21(2)20-13)17(23)19-15-7-5-9-22(12-15)11-14-6-3-4-8-18-14/h3-4,6,8,10,15H,5,7,9,11-12H2,1-2H3,(H,19,23)
• InChIKey: IUPXBFKJRCWMEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.545644
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.477259
• LogD (pH = 7.4): 0.5430643
• Log P: 0.5992752
• 摩尔折射率: 100.5693 cm^3
• 极化性: 34.04116 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.03
• LOG S: -3.41
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4