N-(oxolan-2-ylmethyl)-1-propyl-N-(pyridin-2-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 723553
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(C(=O)N(Cc2ncccc2)CC2OCCC2)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C18H24N4O2/c1-2-11-22-17(8-10-20-22)18(23)21(14-16-7-5-12-24-16)13-15-6-3-4-9-19-15/h3-4,6,8-10,16H,2,5,7,11-14H2,1H3
• InChIKey: YPMBBIASLFNEFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-1-propyl-N-(pyridin-2-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-2-propyl-N-(pyridin-2-ylmethyl)pyrazole-3-carboxamide
• 别名: 1-propyl-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4876065
• LogD (pH = 7.4): 1.5050639
• Log P: 1.5052913
• 摩尔折射率: 103.1715 cm^3
• 极化性: 35.13551 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.72
• LOG S: -1.76
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7