N,N-dimethyl-1-{[2-(1H-pyrazole-3-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]sulfonyl}pyrrolidin-3-amine

• ChemBase编号: 706571
• 分子式: C19H25N5O3S
• 平均质量: 403.4985
• 单一同位素质量: 403.16781069
• SMILES: S(=O)(=O)(N1CC(CC1)N(C)C)c1cc2CN(C(=O)c3n[nH]cc3)CCc2cc1
• Canonical SMILES: CN(C1CCN(C1)S(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)c1n[nH]cc1)C
• InChI: InChI=1S/C19H25N5O3S/c1-22(2)16-7-10-24(13-16)28(26,27)17-4-3-14-6-9-23(12-15(14)11-17)19(25)18-5-8-20-21-18/h3-5,8,11,16H,6-7,9-10,12-13H2,1-2H3,(H,20,21)
• InChIKey: FSDUDDLJKHHFNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-{[2-(1H-pyrazole-3-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]sulfonyl}pyrrolidin-3-amine
• IUPAC传统名: N,N-dimethyl-1-[2-(1H-pyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinolin-7-ylsulfonyl]pyrrolidin-3-amine
• 别名: N,N-dimethyl-1-{[2-(1H-pyrazol-3-ylcarbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]sulfonyl}pyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 10.298083
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5949925
• LogD (pH = 7.4): 0.14902397
• Log P: 0.7458635
• 摩尔折射率: 108.7044 cm^3
• 极化性: 41.521782 Å^3
• 极化表面积: 89.61 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: 5
• 质子供体: 1
• Log P: -0.49
• LOG S: -3.03
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 3