N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

• ChemBase编号: 476287
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: c1(nc(cs1)CNC(=O)CCc1n[nH]c2c1CCCC2)N1CCCC1
• Canonical SMILES: O=C(CCc1n[nH]c2c1CCCC2)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C18H25N5OS/c24-17(8-7-16-14-5-1-2-6-15(14)21-22-16)19-11-13-12-25-18(20-13)23-9-3-4-10-23/h12H,1-11H2,(H,19,24)(H,21,22)
• InChIKey: BUJVHLQZSSAPBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• IUPAC传统名: N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• 别名: N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.976702
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5290003
• LogD (pH = 7.4): 2.529566
• Log P: 2.5295732
• 摩尔折射率: 100.2045 cm^3
• 极化性: 37.35785 Å^3
• 极化表面积: 73.91 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: 3
• 质子供体: 2
• Log P: 1.17
• LOG S: -2.82
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6