1-[2-(furan-2-ylmethoxy)phenyl]-3-methyl-3-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea

• ChemBase编号: 818047
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)Nc1c(OCc2occc2)cccc1)C
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCCC2)C)Nc1ccccc1OCc1ccco1
• InChI: InChI=1S/C21H24N4O3/c1-25(13-19-16-8-2-3-9-17(16)23-24-19)21(26)22-18-10-4-5-11-20(18)28-14-15-7-6-12-27-15/h4-7,10-12H,2-3,8-9,13-14H2,1H3,(H,22,26)(H,23,24)
• InChIKey: JUPRGCAQXDCFKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(furan-2-ylmethoxy)phenyl]-3-methyl-3-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea
• IUPAC传统名: 1-[2-(furan-2-ylmethoxy)phenyl]-3-methyl-3-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea
• 别名: N'-[2-(2-furylmethoxy)phenyl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 11.853675
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.278176
• LogD (pH = 7.4): 3.2782722
• Log P: 3.2782881
• 摩尔折射率: 108.1493 cm^3
• 极化性: 40.05339 Å^3
• 极化表面积: 83.39 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: 2
• Log P: 3.23
• LOG S: -4.73
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 6