N-[3-(1H-imidazol-1-yl)propyl]-2-(1H-pyrazole-3-carbonyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 348301
• 分子式: C19H22N6O3S
• 平均质量: 414.48138
• 单一同位素质量: 414.14740959
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)c3n[nH]cc3)CCc2cc1)NCCCn1cncc1
• Canonical SMILES: O=C(c1n[nH]cc1)N1CCc2c(C1)cc(cc2)S(=O)(=O)NCCCn1cncc1
• InChI: InChI=1S/C19H22N6O3S/c26-19(18-4-7-21-23-18)25-10-5-15-2-3-17(12-16(15)13-25)29(27,28)22-6-1-9-24-11-8-20-14-24/h2-4,7-8,11-12,14,22H,1,5-6,9-10,13H2,(H,21,23)
• InChIKey: BYNHYYZPOYMWHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-2-(1H-pyrazole-3-carbonyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: N-[3-(imidazol-1-yl)propyl]-2-(1H-pyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: N-[3-(1H-imidazol-1-yl)propyl]-2-(1H-pyrazol-3-ylcarbonyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.895674
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.010626114
• LogD (pH = 7.4): 0.45227554
• Log P: 0.52222764
• 摩尔折射率: 110.0279 cm^3
• 极化性: 41.63252 Å^3
• 极化表面积: 112.98 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: 5
• 质子供体: 2
• Log P: -0.92
• LOG S: -2.75
• 极化表面积: 112.98 Å^2
• 可自由旋转的化学键: 6