1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}-3-[2-(furan-2-ylmethyl)-3-hydroxypropyl]urea

• ChemBase编号: 584794
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: n1(nc(cc1C)C)Cc1ccc(NC(=O)NCC(Cc2occc2)CO)cc1
• Canonical SMILES: OCC(Cc1ccco1)CNC(=O)Nc1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C21H26N4O3/c1-15-10-16(2)25(24-15)13-17-5-7-19(8-6-17)23-21(27)22-12-18(14-26)11-20-4-3-9-28-20/h3-10,18,26H,11-14H2,1-2H3,(H2,22,23,27)
• InChIKey: CSZPZHBLNMJGMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}-3-[2-(furan-2-ylmethyl)-3-hydroxypropyl]urea
• IUPAC传统名: 1-{4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl}-3-[2-(furan-2-ylmethyl)-3-hydroxypropyl]urea
• 别名: N-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}-N'-[3-(2-furyl)-2-(hydroxymethyl)propyl]urea

理论计算性质

JChem

• Acid pKa: 13.658004
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.9134767
• LogD (pH = 7.4): 1.9162093
• Log P: 1.9162445
• 摩尔折射率: 120.5666 cm^3
• 极化性: 40.64161 Å^3
• 极化表面积: 92.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.69
• LOG S: -4.29
• 极化表面积: 92.32 Å^2
• 可自由旋转的化学键: 8