5-cyclopropyl-N-(2-methoxyethyl)-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-N-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 646530
• 分子式: C22H27N5O2S
• 平均质量: 425.54708
• 单一同位素质量: 425.18854613
• SMILES: c1(c(n(c2nc(c3sccc3)c(cn2)C)nc1)C1CC1)C(=O)N(C(C)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1cnn(c1C1CC1)c1ncc(c(n1)c1cccs1)C)C(C)C
• InChI: InChI=1S/C22H27N5O2S/c1-14(2)26(9-10-29-4)21(28)17-13-24-27(20(17)16-7-8-16)22-23-12-15(3)19(25-22)18-6-5-11-30-18/h5-6,11-14,16H,7-10H2,1-4H3
• InChIKey: VWUBZQARUJCZII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-(2-methoxyethyl)-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-N-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-isopropyl-N-(2-methoxyethyl)-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-N-isopropyl-N-(2-methoxyethyl)-1-[5-methyl-4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.785709
• LogD (pH = 7.4): 3.7857156
• Log P: 3.7857156
• 摩尔折射率: 119.1511 cm^3
• 极化性: 45.636093 Å^3
• 极化表面积: 73.14 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: 6
• 质子供体: 0
• Log P: 3.41
• LOG S: -5.23
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6