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

• ChemBase编号: 627601
• 分子式: C22H25N5O3
• 平均质量: 407.4656
• 单一同位素质量: 407.19573969
• SMILES: n1(c(c(cn1)C(=O)NCCCOC)C1CC1)c1nc(c2c(OC)cccc2)ccn1
• Canonical SMILES: COCCCNC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccccc1OC
• InChI: InChI=1S/C22H25N5O3/c1-29-13-5-11-23-21(28)17-14-25-27(20(17)15-8-9-15)22-24-12-10-18(26-22)16-6-3-4-7-19(16)30-2/h3-4,6-7,10,12,14-15H,5,8-9,11,13H2,1-2H3,(H,23,28)
• InChIKey: HNJFQZUHDHMCIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.490715
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4003687
• LogD (pH = 7.4): 2.4003751
• Log P: 2.4003756
• 摩尔折射率: 114.4845 cm^3
• 极化性: 44.0413 Å^3
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.59
• LOG S: -5.42
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 7