3-{1-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1H-pyrazol-5-yl}-1-(oxolan-2-ylmethyl)urea

• ChemBase编号: 856970
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: c1(n(nc(c1)C)Cc1cc(c(cc1)OC)OC)NC(=O)NCC1OCCC1
• Canonical SMILES: COc1cc(ccc1OC)Cn1nc(cc1NC(=O)NCC1CCCO1)C
• InChI: InChI=1S/C19H26N4O4/c1-13-9-18(21-19(24)20-11-15-5-4-8-27-15)23(22-13)12-14-6-7-16(25-2)17(10-14)26-3/h6-7,9-10,15H,4-5,8,11-12H2,1-3H3,(H2,20,21,24)
• InChIKey: OSXPIEXQKNGNLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1H-pyrazol-5-yl}-1-(oxolan-2-ylmethyl)urea
• IUPAC传统名: 3-{2-[(3,4-dimethoxyphenyl)methyl]-5-methylpyrazol-3-yl}-1-(oxolan-2-ylmethyl)urea
• 别名: N-[1-(3,4-dimethoxybenzyl)-3-methyl-1H-pyrazol-5-yl]-N'-(tetrahydrofuran-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.285966
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5768375
• LogD (pH = 7.4): 1.5773208
• Log P: 1.5773276
• 摩尔折射率: 113.0363 cm^3
• 极化性: 38.677113 Å^3
• 极化表面积: 86.64 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: 5
• 质子供体: 2
• Log P: 1.55
• LOG S: -3.25
• 极化表面积: 86.64 Å^2
• 可自由旋转的化学键: 7