N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

• ChemBase编号: 736704
• 分子式: C14H19N3O3S
• 平均质量: 309.38396
• 单一同位素质量: 309.11471248
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)CCc1n[nH]c2c1CCCC2
• Canonical SMILES: O=C(NC1C=CS(=O)(=O)C1)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C14H19N3O3S/c18-14(15-10-7-8-21(19,20)9-10)6-5-13-11-3-1-2-4-12(11)16-17-13/h7-8,10H,1-6,9H2,(H,15,18)(H,16,17)
• InChIKey: DCERDTUEYVQBPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.5794
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.0372018
• LogD (pH = 7.4): -0.037010275
• Log P: -0.037007574
• 摩尔折射率: 79.9239 cm^3
• 极化性: 30.980835 Å^3
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.02
• LOG S: -2.78
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 4