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

• ChemBase编号: 612660
• 分子式: C20H21N5O3S
• 平均质量: 411.47744
• 单一同位素质量: 411.13651056
• SMILES: n1(c(c(cn1)C(=O)NCCCSC)C)c1nc(c2cc3c(OCO3)cc2)ccn1
• Canonical SMILES: CSCCCNC(=O)c1cnn(c1C)c1nccc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H21N5O3S/c1-13-15(19(26)21-7-3-9-29-2)11-23-25(13)20-22-8-6-16(24-20)14-4-5-17-18(10-14)28-12-27-17/h4-6,8,10-11H,3,7,9,12H2,1-2H3,(H,21,26)
• InChIKey: MFKPFLWIQQHUMM-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]-5-methyl-N-[3-(methylsulfanyl)propyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-methyl-N-[3-(methylsulfanyl)propyl]pyrazole-4-carboxamide
• 别名: 1-[4-(1,3-benzodioxol-5-yl)-2-pyrimidinyl]-5-methyl-N-[3-(methylthio)propyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.590682
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.752754
• LogD (pH = 7.4): 2.7527628
• Log P: 2.7527633
• 摩尔折射率: 112.5232 cm^3
• 极化性: 43.403027 Å^3
• 极化表面积: 91.16 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: 7
• 质子供体: 1
• Log P: 2.44
• LOG S: -5.51
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 6