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

• ChemBase编号: 556634
• 分子式: C22H25N5O2S
• 平均质量: 423.5312
• 单一同位素质量: 423.17289607
• SMILES: c1(c(n(c2nc(c3c(sc(c3)C)C)ccn2)nc1)C1CC1)C(=O)N(C1CCOC1)C
• Canonical SMILES: Cc1sc(c(c1)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)N(C1COCC1)C)C
• InChI: InChI=1S/C22H25N5O2S/c1-13-10-17(14(2)30-13)19-6-8-23-22(25-19)27-20(15-4-5-15)18(11-24-27)21(28)26(3)16-7-9-29-12-16/h6,8,10-11,15-16H,4-5,7,9,12H2,1-3H3
• InChIKey: IKXOSGFEYSEHCW-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-methyl-N-(oxolan-3-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-methyl-N-(oxolan-3-yl)pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-N-methyl-N-(tetrahydro-3-furanyl)-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): 3.742122
• LogD (pH = 7.4): 3.7421286
• Log P: 3.7421286
• 摩尔折射率: 117.8376 cm^3
• 极化性: 44.82271 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.82
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5