1-(5-acetyl-2-methoxyphenyl)-3-methyl-3-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea

• ChemBase编号: 349304
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)Nc1cc(C(=O)C)ccc1OC)C
• Canonical SMILES: COc1ccc(cc1NC(=O)N(Cc1n[nH]c2c1CCCC2)C)C(=O)C
• InChI: InChI=1S/C19H24N4O3/c1-12(24)13-8-9-18(26-3)16(10-13)20-19(25)23(2)11-17-14-6-4-5-7-15(14)21-22-17/h8-10H,4-7,11H2,1-3H3,(H,20,25)(H,21,22)
• InChIKey: UBKWKOFTGOTORH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-acetyl-2-methoxyphenyl)-3-methyl-3-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea
• IUPAC传统名: 1-(5-acetyl-2-methoxyphenyl)-3-methyl-3-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea
• 别名: N'-(5-acetyl-2-methoxyphenyl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 11.716165
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0511038
• LogD (pH = 7.4): 2.0511947
• Log P: 2.051216
• 摩尔折射率: 101.5486 cm^3
• 极化性: 37.339695 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.54
• LOG S: -3.97
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5