N-(furan-2-ylmethyl)-5-(methoxymethyl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 695042
• 分子式: C22H21N5O4
• 平均质量: 419.43324
• 单一同位素质量: 419.15935418
• SMILES: n1(c(c(cn1)C(=O)NCc1occc1)COC)c1nc(c2c(OC)cccc2)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1ccccc1OC)C(=O)NCc1ccco1
• InChI: InChI=1S/C22H21N5O4/c1-29-14-19-17(21(28)24-12-15-6-5-11-31-15)13-25-27(19)22-23-10-9-18(26-22)16-7-3-4-8-20(16)30-2/h3-11,13H,12,14H2,1-2H3,(H,24,28)
• InChIKey: NHJQAGCJPCILAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-5-(methoxymethyl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-5-(methoxymethyl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: N-(2-furylmethyl)-5-(methoxymethyl)-1-[4-(2-methoxyphenyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.808588
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3445568
• LogD (pH = 7.4): 2.3445568
• Log P: 2.3445585
• 摩尔折射率: 114.6806 cm^3
• 极化性: 43.945152 Å^3
• 极化表面积: 104.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.73
• LOG S: -4.65
• 极化表面积: 104.3 Å^2
• 可自由旋转的化学键: 6