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

• ChemBase编号: 389653
• 分子式: C22H27N5O2S
• 平均质量: 425.54708
• 单一同位素质量: 425.18854613
• SMILES: c1(c(n(c2nc(c3c(sc(c3)C)C)ccn2)nc1)C1CC1)C(=O)N(C(C)C)CCO
• Canonical SMILES: OCCN(C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cc(sc1C)C)C(C)C
• InChI: InChI=1S/C22H27N5O2S/c1-13(2)26(9-10-28)21(29)18-12-24-27(20(18)16-5-6-16)22-23-8-7-19(25-22)17-11-14(3)30-15(17)4/h7-8,11-13,16,28H,5-6,9-10H2,1-4H3
• InChIKey: MMFVISGJAQBUFT-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-(2-hydroxyethyl)-N-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-isopropylpyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-N-(2-hydroxyethyl)-N-isopropyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.573082
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9241765
• LogD (pH = 7.4): 3.9241831
• Log P: 3.9241834
• 摩尔折射率: 119.6872 cm^3
• 极化性: 45.474957 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.08
• LOG S: -5.66
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6