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

• ChemBase编号: 739294
• 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)cc(n[nH]1)C(C)C
• Canonical SMILES: O=C(c1[nH]nc(c1)C(C)C)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C18H24N4O2/c1-13(2)16-10-17(21-20-16)18(23)22(12-15-7-5-9-24-15)11-14-6-3-4-8-19-14/h3-4,6,8,10,13,15H,5,7,9,11-12H2,1-2H3,(H,20,21)
• InChIKey: PQLATEWIBCSHGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.713852
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8593806
• LogD (pH = 7.4): 1.874897
• Log P: 1.8771772
• 摩尔折射率: 92.4758 cm^3
• 极化性: 35.13551 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -1.97
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6