N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-methyl-5-(1-methyl-1H-pyrazol-3-yl)-1,3-thiazol-2-amine

• ChemBase编号: 604289
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: c1(c2nn(cc2)C)c(nc(s1)NCc1cc2c(OCC2)cc1)C
• Canonical SMILES: Cn1ccc(n1)c1sc(nc1C)NCc1ccc2c(c1)CCO2
• InChI: InChI=1S/C17H18N4OS/c1-11-16(14-5-7-21(2)20-14)23-17(19-11)18-10-12-3-4-15-13(9-12)6-8-22-15/h3-5,7,9H,6,8,10H2,1-2H3,(H,18,19)
• InChIKey: KGTPNKPIARDDPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-methyl-5-(1-methyl-1H-pyrazol-3-yl)-1,3-thiazol-2-amine
• IUPAC传统名: N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-methyl-5-(1-methylpyrazol-3-yl)-1,3-thiazol-2-amine
• 别名: N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-methyl-5-(1-methyl-1H-pyrazol-3-yl)-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 14.508027
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9838297
• LogD (pH = 7.4): 2.9847572
• Log P: 2.984769
• 摩尔折射率: 103.3621 cm^3
• 极化性: 35.50583 Å^3
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.85
• LOG S: -5.76
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 4