3-(5-methylthiophen-2-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 738914
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H21N3O2S/c1-13-6-7-19(26-13)16-11-17(23-22-16)20(24)21-12-14-8-9-25-18-5-3-2-4-15(18)10-14/h2-7,11,14H,8-10,12H2,1H3,(H,21,24)(H,22,23)
• InChIKey: BCCWRQKDISJFJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.994546
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.919163
• LogD (pH = 7.4): 3.9086647
• Log P: 3.9193034
• 摩尔折射率: 103.4802 cm^3
• 极化性: 40.099148 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 3.39
• LOG S: -4.77
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4