N-({1-[(1-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)pyridine-3-sulfonamide

• ChemBase编号: 711305
• 分子式: C15H21N5O2S
• 平均质量: 335.42454
• 单一同位素质量: 335.14159594
• SMILES: S(=O)(=O)(c1cnccc1)NCC1CN(Cc2n(ccn2)C)CC1
• Canonical SMILES: Cn1ccnc1CN1CCC(C1)CNS(=O)(=O)c1cccnc1
• InChI: InChI=1S/C15H21N5O2S/c1-19-8-6-17-15(19)12-20-7-4-13(11-20)9-18-23(21,22)14-3-2-5-16-10-14/h2-3,5-6,8,10,13,18H,4,7,9,11-12H2,1H3
• InChIKey: MPTHCZOEIBKXBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(1-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)pyridine-3-sulfonamide
• IUPAC传统名: N-({1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)pyridine-3-sulfonamide
• 别名: N-({1-[(1-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)pyridine-3-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.466884
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.52336
• LogD (pH = 7.4): -0.50467217
• Log P: -0.42747924
• 摩尔折射率: 88.3161 cm^3
• 极化性: 34.746197 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.11
• LOG S: -0.73
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5