N-[3-(1,3-benzothiazol-2-yl)propyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 576342
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: c12C(C(=O)NCCCc3nc4c(s3)cccc4)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCCCc1nc2c(s1)cccc2
• InChI: InChI=1S/C17H19N5OS/c23-17(16-15-12(7-9-18-16)20-10-21-15)19-8-3-6-14-22-11-4-1-2-5-13(11)24-14/h1-2,4-5,10,16,18H,3,6-9H2,(H,19,23)(H,20,21)
• InChIKey: RNKIJPQXZMUALI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1,3-benzothiazol-2-yl)propyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-[3-(1,3-benzothiazol-2-yl)propyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-[3-(1,3-benzothiazol-2-yl)propyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.885272
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.1391831
• LogD (pH = 7.4): 1.0003828
• Log P: 1.1003757
• 摩尔折射率: 92.1998 cm^3
• 极化性: 36.844463 Å^3
• 极化表面积: 82.7 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: 4
• 质子供体: 3
• Log P: 0.26
• LOG S: -3.22
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5