N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide

• ChemBase编号: 378719
• 分子式: C16H18N4O3S
• 平均质量: 346.40412
• 单一同位素质量: 346.10996146
• SMILES: S1(=O)(=O)NC(C(=O)NCc2n[nH]c3c2CCC3)Cc2c1cccc2
• Canonical SMILES: O=C(C1Cc2ccccc2S(=O)(=O)N1)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C16H18N4O3S/c21-16(17-9-14-11-5-3-6-12(11)18-19-14)13-8-10-4-1-2-7-15(10)24(22,23)20-13/h1-2,4,7,13,20H,3,5-6,8-9H2,(H,17,21)(H,18,19)
• InChIKey: JPVBBLQRYKBYIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1,1-dioxo-3,4-dihydro-2H-1λ^6,2-benzothiazine-3-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1,1-dioxo-3,4-dihydro-2H-1λ^6,2-benzothiazine-3-carboxamide
• 别名: N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-3,4-dihydro-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 10.03005
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.8312985
• LogD (pH = 7.4): 0.8305203
• Log P: 0.8314224
• 摩尔折射率: 89.6615 cm^3
• 极化性: 34.54416 Å^3
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.74
• LOG S: -2.36
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 3