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

• ChemBase编号: 634805
• 分子式: C18H23N7O3
• 平均质量: 385.42032
• 单一同位素质量: 385.18623763
• SMILES: c1(n(nc(c1)C)Cc1cc(c(cc1)OC)OC)NC(=O)NCc1nc([nH]n1)C
• Canonical SMILES: COc1cc(ccc1OC)Cn1nc(cc1NC(=O)NCc1n[nH]c(n1)C)C
• InChI: InChI=1S/C18H23N7O3/c1-11-7-17(21-18(26)19-9-16-20-12(2)22-23-16)25(24-11)10-13-5-6-14(27-3)15(8-13)28-4/h5-8H,9-10H2,1-4H3,(H2,19,21,26)(H,20,22,23)
• InChIKey: UMMMMCQZMBHFNK-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-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea
• IUPAC传统名: 3-{2-[(3,4-dimethoxyphenyl)methyl]-5-methylpyrazol-3-yl}-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea
• 别名: N-[1-(3,4-dimethoxybenzyl)-3-methyl-1H-pyrazol-5-yl]-N'-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 9.045013
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.1881616
• LogD (pH = 7.4): 1.179648
• Log P: 1.1891072
• 摩尔折射率: 116.2071 cm^3
• 极化性: 38.66028 Å^3
• 极化表面积: 118.98 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: 6
• 质子供体: 3
• Log P: 0.99
• LOG S: -2.85
• 极化表面积: 118.98 Å^2
• 可自由旋转的化学键: 7