1-[4-(furan-2-yl)pyrimidin-2-yl]-N-(6-hydroxy-6-methylheptan-2-yl)-5-(methoxymethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 766444
• 分子式: C22H29N5O4
• 平均质量: 427.49676
• 单一同位素质量: 427.22195443
• SMILES: n1(c(c(C(=O)NC(CCCC(O)(C)C)C)cn1)COC)c1nc(c2occc2)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1ccco1)C(=O)NC(CCCC(O)(C)C)C
• InChI: InChI=1S/C22H29N5O4/c1-15(7-5-10-22(2,3)29)25-20(28)16-13-24-27(18(16)14-30-4)21-23-11-9-17(26-21)19-8-6-12-31-19/h6,8-9,11-13,15,29H,5,7,10,14H2,1-4H3,(H,25,28)
• InChIKey: JAMQPJJHMWKDFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(furan-2-yl)pyrimidin-2-yl]-N-(6-hydroxy-6-methylheptan-2-yl)-5-(methoxymethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(furan-2-yl)pyrimidin-2-yl]-N-(6-hydroxy-6-methylheptan-2-yl)-5-(methoxymethyl)pyrazole-4-carboxamide
• 别名: 1-[4-(2-furyl)-2-pyrimidinyl]-N-(5-hydroxy-1,5-dimethylhexyl)-5-(methoxymethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.154558
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.2232707
• LogD (pH = 7.4): 2.2232716
• Log P: 2.2232723
• 摩尔折射率: 117.4839 cm^3
• 极化性: 45.361164 Å^3
• 极化表面积: 115.3 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 1.64
• LOG S: -5.58
• 极化表面积: 115.3 Å^2
• 可自由旋转的化学键: 9