N-cyclohexyl-5-methyl-1-[4-(5-methylfuran-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 395078
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1(c(c(C(=O)NC2CCCCC2)cn1)C)c1nc(c2oc(cc2)C)ccn1
• Canonical SMILES: Cc1ccc(o1)c1ccnc(n1)n1ncc(c1C)C(=O)NC1CCCCC1
• InChI: InChI=1S/C20H23N5O2/c1-13-8-9-18(27-13)17-10-11-21-20(24-17)25-14(2)16(12-22-25)19(26)23-15-6-4-3-5-7-15/h8-12,15H,3-7H2,1-2H3,(H,23,26)
• InChIKey: LDIQHHXPSAOJIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-5-methyl-1-[4-(5-methylfuran-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-cyclohexyl-5-methyl-1-[4-(5-methylfuran-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: N-cyclohexyl-5-methyl-1-[4-(5-methyl-2-furyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.697539
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1803627
• LogD (pH = 7.4): 3.1803715
• Log P: 3.1803718
• 摩尔折射率: 103.4738 cm^3
• 极化性: 39.470753 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.52
• LOG S: -6.18
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 4