3-[1-(cyclohexylmethyl)-1H-pyrazol-5-yl]-1-(1,4-dioxan-2-ylmethyl)-1-methylurea

• ChemBase编号: 777965
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: c1(NC(=O)N(CC2OCCOC2)C)n(ncc1)CC1CCCCC1
• Canonical SMILES: O=C(N(CC1COCCO1)C)Nc1ccnn1CC1CCCCC1
• InChI: InChI=1S/C17H28N4O3/c1-20(12-15-13-23-9-10-24-15)17(22)19-16-7-8-18-21(16)11-14-5-3-2-4-6-14/h7-8,14-15H,2-6,9-13H2,1H3,(H,19,22)
• InChIKey: JFUXUQMNJCLOIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclohexylmethyl)-1H-pyrazol-5-yl]-1-(1,4-dioxan-2-ylmethyl)-1-methylurea
• IUPAC传统名: 3-[2-(cyclohexylmethyl)pyrazol-3-yl]-1-(1,4-dioxan-2-ylmethyl)-1-methylurea
• 别名: N'-[1-(cyclohexylmethyl)-1H-pyrazol-5-yl]-N-(1,4-dioxan-2-ylmethyl)-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.243832
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7504221
• LogD (pH = 7.4): 1.7504869
• Log P: 1.7504883
• 摩尔折射率: 103.081 cm^3
• 极化性: 35.13966 Å^3
• 极化表面积: 68.62 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: 1
• Log P: 1.9
• LOG S: -3.28
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5