N-methyl-3-(5-methylthiophen-2-yl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 712790
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N(Cc1noc2c1CCCC2)C
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N(Cc1noc2c1CCCC2)C
• InChI: InChI=1S/C18H20N4O2S/c1-11-7-8-17(25-11)13-9-14(20-19-13)18(23)22(2)10-15-12-5-3-4-6-16(12)24-21-15/h7-9H,3-6,10H2,1-2H3,(H,19,20)
• InChIKey: DJRMAZYEIRUCCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(5-methylthiophen-2-yl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-methyl-5-(5-methylthiophen-2-yl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-2H-pyrazole-3-carboxamide
• 别名: N-methyl-3-(5-methyl-2-thienyl)-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.962512
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3381946
• LogD (pH = 7.4): 3.3269043
• Log P: 3.3383462
• 摩尔折射率: 98.2512 cm^3
• 极化性: 37.10813 Å^3
• 极化表面积: 75.02 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: 1.85
• LOG S: -3.38
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4