1-{1-[(2-fluorophenyl)methyl]-1H-pyrazol-4-yl}-3-methyl-3-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea

• ChemBase编号: 343337
• 分子式: C20H23FN6O
• 平均质量: 382.4346232
• 单一同位素质量: 382.19173761
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)Nc1cn(nc1)Cc1c(F)cccc1)C
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCCC2)C)Nc1cnn(c1)Cc1ccccc1F
• InChI: InChI=1S/C20H23FN6O/c1-26(13-19-16-7-3-5-9-18(16)24-25-19)20(28)23-15-10-22-27(12-15)11-14-6-2-4-8-17(14)21/h2,4,6,8,10,12H,3,5,7,9,11,13H2,1H3,(H,23,28)(H,24,25)
• InChIKey: FDZMFEZJHFNELN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-fluorophenyl)methyl]-1H-pyrazol-4-yl}-3-methyl-3-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea
• IUPAC传统名: 1-{1-[(2-fluorophenyl)methyl]pyrazol-4-yl}-3-methyl-3-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea
• 别名: N'-[1-(2-fluorobenzyl)-1H-pyrazol-4-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 11.29994
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9461443
• LogD (pH = 7.4): 2.946221
• Log P: 2.9462748
• 摩尔折射率: 118.415 cm^3
• 极化性: 38.927 Å^3
• 极化表面积: 78.84 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: 3
• 质子供体: 2
• Log P: 2.57
• LOG S: -4.18
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5