5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[2-methyl-2-(morpholin-4-yl)propyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 709656
• 分子式: C20H26N4O5
• 平均质量: 402.44424
• 单一同位素质量: 402.19031995
• SMILES: c1(n[nH]c(c1)COc1cc2c(OCO2)cc1)C(=O)NCC(N1CCOCC1)(C)C
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccc2c(c1)OCO2)NCC(N1CCOCC1)(C)C
• InChI: InChI=1S/C20H26N4O5/c1-20(2,24-5-7-26-8-6-24)12-21-19(25)16-9-14(22-23-16)11-27-15-3-4-17-18(10-15)29-13-28-17/h3-4,9-10H,5-8,11-13H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: NTXFKXRDDGOPJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[2-methyl-2-(morpholin-4-yl)propyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[2-methyl-2-(morpholin-4-yl)propyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(1,3-benzodioxol-5-yloxy)methyl]-N-[2-methyl-2-(4-morpholinyl)propyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.112571
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.41308218
• LogD (pH = 7.4): 1.2979347
• Log P: 1.3449287
• 摩尔折射率: 106.2193 cm^3
• 极化性: 40.839176 Å^3
• 极化表面积: 97.94 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: 7
• 质子供体: 2
• Log P: 2.26
• LOG S: -2.95
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 7