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

• ChemBase编号: 543059
• 分子式: C16H17F3N4O
• 平均质量: 338.3275896
• 单一同位素质量: 338.13544584
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)Nc1c(c(c(cc1)F)F)F)C
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCCC2)C)Nc1ccc(c(c1F)F)F
• InChI: InChI=1S/C16H17F3N4O/c1-23(8-13-9-4-2-3-5-11(9)21-22-13)16(24)20-12-7-6-10(17)14(18)15(12)19/h6-7H,2-5,8H2,1H3,(H,20,24)(H,21,22)
• InChIKey: CVPMVJGBYJTTJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.31249
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.079233
• LogD (pH = 7.4): 3.0792935
• Log P: 3.0793455
• 摩尔折射率: 85.3318 cm^3
• 极化性: 30.284168 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.88
• LOG S: -4.13
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3