1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-N,5-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 599253
• 分子式: C22H20N6O3S
• 平均质量: 448.4976
• 单一同位素质量: 448.13175953
• SMILES: c1(c(n(c2nc(c3cc4c(OCO4)cc3)ccn2)nc1)C)C(=O)N(Cc1nc(sc1)C)C
• Canonical SMILES: Cc1scc(n1)CN(C(=O)c1cnn(c1C)c1nccc(n1)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C22H20N6O3S/c1-13-17(21(29)27(3)10-16-11-32-14(2)25-16)9-24-28(13)22-23-7-6-18(26-22)15-4-5-19-20(8-15)31-12-30-19/h4-9,11H,10,12H2,1-3H3
• InChIKey: BBWHVRACNVGQJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-N,5-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-N,5-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrazole-4-carboxamide
• 别名: 1-[4-(1,3-benzodioxol-5-yl)-2-pyrimidinyl]-N,5-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.5550144
• LogD (pH = 7.4): 2.5559928
• Log P: 2.5560055
• 摩尔折射率: 119.3221 cm^3
• 极化性: 45.81048 Å^3
• 极化表面积: 95.26 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: 8
• 质子供体: 0
• Log P: 2.39
• LOG S: -4.24
• 极化表面积: 95.26 Å^2
• 可自由旋转的化学键: 5