5-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[4-(5-methylfuran-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 333934
• 分子式: C19H18N6O2S
• 平均质量: 394.45022
• 单一同位素质量: 394.12119485
• SMILES: n1(c(c(cn1)C(=O)NCc1nc(sc1)C)C)c1nc(c2oc(cc2)C)ccn1
• Canonical SMILES: Cc1scc(n1)CNC(=O)c1cnn(c1C)c1nccc(n1)c1ccc(o1)C
• InChI: InChI=1S/C19H18N6O2S/c1-11-4-5-17(27-11)16-6-7-20-19(24-16)25-12(2)15(9-22-25)18(26)21-8-14-10-28-13(3)23-14/h4-7,9-10H,8H2,1-3H3,(H,21,26)
• InChIKey: ABTRVSBCYODKSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[4-(5-methylfuran-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[4-(5-methylfuran-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: 5-methyl-1-[4-(5-methyl-2-furyl)-2-pyrimidinyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.376605
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9679009
• LogD (pH = 7.4): 1.9688908
• Log P: 1.9689039
• 摩尔折射率: 106.1991 cm^3
• 极化性: 40.149773 Å^3
• 极化表面积: 98.73 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: 7
• 质子供体: 1
• Log P: 2.53
• LOG S: -6.15
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 5