N-(oxolan-2-ylmethyl)-3-propyl-N-(pyridin-2-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 854317
• 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)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C18H24N4O2/c1-2-6-14-11-17(21-20-14)18(23)22(13-16-8-5-10-24-16)12-15-7-3-4-9-19-15/h3-4,7,9,11,16H,2,5-6,8,10,12-13H2,1H3,(H,20,21)
• InChIKey: QMRWSQKFMNVDLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.760115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7609448
• LogD (pH = 7.4): 1.776686
• Log P: 1.7787596
• 摩尔折射率: 92.5023 cm^3
• 极化性: 35.13581 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 2.09
• LOG S: -2.08
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7