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

• ChemBase编号: 406015
• 分子式: C23H23N5O2
• 平均质量: 401.46102
• 单一同位素质量: 401.185175
• SMILES: n1(c(c(cn1)C(=O)NCC(c1ccccc1)C)C)c1nc(c2oc(cc2)C)ccn1
• Canonical SMILES: Cc1ccc(o1)c1ccnc(n1)n1ncc(c1C)C(=O)NCC(c1ccccc1)C
• InChI: InChI=1S/C23H23N5O2/c1-15(18-7-5-4-6-8-18)13-25-22(29)19-14-26-28(17(19)3)23-24-12-11-20(27-23)21-10-9-16(2)30-21/h4-12,14-15H,13H2,1-3H3,(H,25,29)
• InChIKey: MBXFBGOMMYIOGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.582837
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7591994
• LogD (pH = 7.4): 3.7592082
• Log P: 3.7592084
• 摩尔折射率: 116.2988 cm^3
• 极化性: 44.26727 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.98
• LOG S: -6.98
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6