5-(oxolan-2-yl)-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}thiophene-2-carboxamide

• ChemBase编号: 414799
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: s1c(C(=O)NCC2(CC2)Cn2nccc2)ccc1C1OCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C17H21N3O2S/c21-16(15-5-4-14(23-15)13-3-1-10-22-13)18-11-17(6-7-17)12-20-9-2-8-19-20/h2,4-5,8-9,13H,1,3,6-7,10-12H2,(H,18,21)
• InChIKey: OCOAUGMYIGBRJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(oxolan-2-yl)-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}thiophene-2-carboxamide
• IUPAC传统名: 5-(oxolan-2-yl)-N-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}thiophene-2-carboxamide
• 别名: N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.8809395
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2315795
• LogD (pH = 7.4): 2.2317123
• Log P: 2.2317142
• 摩尔折射率: 100.3003 cm^3
• 极化性: 34.073345 Å^3
• 极化表面积: 56.15 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: 1
• Log P: 1.28
• LOG S: -2.71
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6