N-cyclopropyl-2-(2-methylfuran-3-amido)-7-oxo-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

• ChemBase编号: 330105
• 分子式: C24H27N5O4S
• 平均质量: 481.56728
• 单一同位素质量: 481.17837537
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)C1Cc2c(sc(n2)NC(=O)c2c(occ2)C)C(=O)C1)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1c(C)nn(c1C)C)C1CC(=O)c2c(C1)nc(s2)NC(=O)c1ccoc1C
• InChI: InChI=1S/C24H27N5O4S/c1-12-18(13(2)28(4)27-12)11-29(16-5-6-16)23(32)15-9-19-21(20(30)10-15)34-24(25-19)26-22(31)17-7-8-33-14(17)3/h7-8,15-16H,5-6,9-11H2,1-4H3,(H,25,26,31)
• InChIKey: GFDBKJCMYDWBAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(2-methylfuran-3-amido)-7-oxo-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
• IUPAC传统名: N-cyclopropyl-2-(2-methylfuran-3-amido)-7-oxo-N-[(trimethylpyrazol-4-yl)methyl]-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
• 别名: N-cyclopropyl-2-[(2-methyl-3-furoyl)amino]-7-oxo-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.546693
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8721224
• LogD (pH = 7.4): 1.8738773
• Log P: 1.8741977
• 摩尔折射率: 139.8892 cm^3
• 极化性: 47.557808 Å^3
• 极化表面积: 110.33 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: 1
• Log P: 1.7
• LOG S: -6.12
• 极化表面积: 110.33 Å^2
• 可自由旋转的化学键: 6