5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(3-ethoxypropyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 744745
• 分子式: C22H27N5O2S
• 平均质量: 425.54708
• 单一同位素质量: 425.18854613
• SMILES: n1(c(c(cn1)C(=O)NCCCOCC)C1CC1)c1nc(c2c(sc(c2)C)C)ccn1
• Canonical SMILES: CCOCCCNC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cc(sc1C)C
• InChI: InChI=1S/C22H27N5O2S/c1-4-29-11-5-9-23-21(28)18-13-25-27(20(18)16-6-7-16)22-24-10-8-19(26-22)17-12-14(2)30-15(17)3/h8,10,12-13,16H,4-7,9,11H2,1-3H3,(H,23,28)
• InChIKey: PBERDNQJVVKWEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(3-ethoxypropyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(3-ethoxypropyl)pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-N-(3-ethoxypropyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.490715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9870114
• LogD (pH = 7.4): 3.987018
• Log P: 3.9870183
• 摩尔折射率: 119.9883 cm^3
• 极化性: 45.546906 Å^3
• 极化表面积: 81.93 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: 6
• 质子供体: 1
• Log P: 3.25
• LOG S: -7.15
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7