2-methyl-N-({5-methyl-2-[3-(propane-2-sulfonamido)phenyl]-1,3-oxazol-4-yl}methyl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase编号: 346038
• 分子式: C23H29N5O4S
• 平均质量: 471.57246
• 单一同位素质量: 471.19402543
• SMILES: c1(n(nc2c1CCCC2)C)C(=O)NCc1nc(oc1C)c1cc(NS(=O)(=O)C(C)C)ccc1
• Canonical SMILES: Cc1oc(nc1CNC(=O)c1n(C)nc2c1CCCC2)c1cccc(c1)NS(=O)(=O)C(C)C
• InChI: InChI=1S/C23H29N5O4S/c1-14(2)33(30,31)27-17-9-7-8-16(12-17)23-25-20(15(3)32-23)13-24-22(29)21-18-10-5-6-11-19(18)26-28(21)4/h7-9,12,14,27H,5-6,10-11,13H2,1-4H3,(H,24,29)
• InChIKey: QMWBTJCGSOASFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-({5-methyl-2-[3-(propane-2-sulfonamido)phenyl]-1,3-oxazol-4-yl}methyl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC传统名: 2-methyl-N-({5-methyl-2-[3-(propane-2-sulfonamido)phenyl]-1,3-oxazol-4-yl}methyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-[(2-{3-[(isopropylsulfonyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.705715
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1445565
• LogD (pH = 7.4): 2.1427631
• Log P: 2.1446621
• 摩尔折射率: 147.0217 cm^3
• 极化性: 48.543785 Å^3
• 极化表面积: 119.12 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: 2
• Log P: 2.39
• LOG S: -6.72
• 极化表面积: 119.12 Å^2
• 可自由旋转的化学键: 5