3-[(cyclopropylmethyl)amino]-5-(dimethylsulfamoyl)-N-[3-(1H-imidazol-1-yl)propyl]benzamide

• ChemBase编号: 702570
• 分子式: C19H27N5O3S
• 平均质量: 405.51438
• 单一同位素质量: 405.18346075
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCCn2cncc2)cc(c1)NCC1CC1)N(C)C
• Canonical SMILES: O=C(c1cc(NCC2CC2)cc(c1)S(=O)(=O)N(C)C)NCCCn1ccnc1
• InChI: InChI=1S/C19H27N5O3S/c1-23(2)28(26,27)18-11-16(10-17(12-18)22-13-15-4-5-15)19(25)21-6-3-8-24-9-7-20-14-24/h7,9-12,14-15,22H,3-6,8,13H2,1-2H3,(H,21,25)
• InChIKey: UIKCGGBFUZNSAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(cyclopropylmethyl)amino]-5-(dimethylsulfamoyl)-N-[3-(1H-imidazol-1-yl)propyl]benzamide
• IUPAC传统名: 3-[(cyclopropylmethyl)amino]-5-(dimethylsulfamoyl)-N-[3-(imidazol-1-yl)propyl]benzamide
• 别名: 3-[(cyclopropylmethyl)amino]-5-[(dimethylamino)sulfonyl]-N-[3-(1H-imidazol-1-yl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.135052
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.21299694
• LogD (pH = 7.4): 0.25250474
• Log P: 0.32118714
• 摩尔折射率: 110.9261 cm^3
• 极化性: 41.866566 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.55
• LOG S: -5.1
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 9