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

• ChemBase编号: 553323
• 分子式: C23H20N6O3S
• 平均质量: 460.5083
• 单一同位素质量: 460.13175953
• SMILES: n1(c(c(cn1)C(=O)NCc1nc(cs1)C)C1CC1)c1nc(c2cc3c(OCO3)cc2)ccn1
• Canonical SMILES: Cc1csc(n1)CNC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H20N6O3S/c1-13-11-33-20(27-13)10-25-22(30)16-9-26-29(21(16)14-2-3-14)23-24-7-6-17(28-23)15-4-5-18-19(8-15)32-12-31-18/h4-9,11,14H,2-3,10,12H2,1H3,(H,25,30)
• InChIKey: MMCBBCYGUTUFQF-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-cyclopropyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrazole-4-carboxamide
• 别名: 1-[4-(1,3-benzodioxol-5-yl)-2-pyrimidinyl]-5-cyclopropyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.1973715
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.7559435
• LogD (pH = 7.4): 2.7560961
• Log P: 2.7560987
• 摩尔折射率: 121.6188 cm^3
• 极化性: 46.92525 Å^3
• 极化表面积: 104.05 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: 8
• 质子供体: 1
• Log P: 2.43
• LOG S: -6.28
• 极化表面积: 104.05 Å^2
• 可自由旋转的化学键: 6