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

• ChemBase编号: 819035
• 分子式: C22H22N6O2S
• 平均质量: 434.51408
• 单一同位素质量: 434.15249497
• SMILES: c1(c(n(c2nc(c3c(sc(c3)C)C)ccn2)nc1)C1CC1)C(=O)N(Cc1nocc1)C
• Canonical SMILES: Cc1sc(c(c1)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)N(Cc1nocc1)C)C
• InChI: InChI=1S/C22H22N6O2S/c1-13-10-17(14(2)31-13)19-6-8-23-22(25-19)28-20(15-4-5-15)18(11-24-28)21(29)27(3)12-16-7-9-30-26-16/h6-11,15H,4-5,12H2,1-3H3
• InChIKey: BWDFCFROBCSPBO-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-(1,2-oxazol-3-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-N-(3-isoxazolylmethyl)-N-methyl-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): 4.011386
• LogD (pH = 7.4): 4.0113926
• Log P: 4.0113926
• 摩尔折射率: 119.7599 cm^3
• 极化性: 44.922554 Å^3
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.71
• LOG S: -5.48
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 6