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

• ChemBase编号: 409845
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: n1(c(c(cn1)C(=O)NCCCOC)C)c1nc(c2oc(cc2)C)ccn1
• Canonical SMILES: COCCCNC(=O)c1cnn(c1C)c1nccc(n1)c1ccc(o1)C
• InChI: InChI=1S/C18H21N5O3/c1-12-5-6-16(26-12)15-7-9-20-18(22-15)23-13(2)14(11-21-23)17(24)19-8-4-10-25-3/h5-7,9,11H,4,8,10H2,1-3H3,(H,19,24)
• InChIKey: LRRNQQRSKPUBDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.589916
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3940763
• LogD (pH = 7.4): 1.3940852
• Log P: 1.3940855
• 摩尔折射率: 98.3685 cm^3
• 极化性: 37.22351 Å^3
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.86
• LOG S: -5.09
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 6