methyl({[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl})[(3-phenyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 601339
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: c1(ncc(s1)CN(Cc1c(n[nH]c1)c1ccccc1)C)N1CCOCC1
• Canonical SMILES: CN(Cc1c[nH]nc1c1ccccc1)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C19H23N5OS/c1-23(13-16-11-21-22-18(16)15-5-3-2-4-6-15)14-17-12-20-19(26-17)24-7-9-25-10-8-24/h2-6,11-12H,7-10,13-14H2,1H3,(H,21,22)
• InChIKey: WTYPMDMPISSDHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl})[(3-phenyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: methyl({[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl})[(3-phenyl-1H-pyrazol-4-yl)methyl]amine
• 别名: N-methyl-1-(2-morpholin-4-yl-1,3-thiazol-5-yl)-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.475445
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.070889
• LogD (pH = 7.4): 2.8001416
• Log P: 3.341401
• 摩尔折射率: 105.6338 cm^3
• 极化性: 40.95905 Å^3
• 极化表面积: 57.28 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: 4
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.08
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 6