N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 381881
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: s1c(C(=O)NCc2n[nH]c3c2CCC3)ccc1C1OCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C16H19N3O2S/c20-16(15-7-6-14(22-15)13-5-2-8-21-13)17-9-12-10-3-1-4-11(10)18-19-12/h6-7,13H,1-5,8-9H2,(H,17,20)(H,18,19)
• InChIKey: MRSYMNYHQQVLCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.691368
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.31602
• LogD (pH = 7.4): 2.3161309
• Log P: 2.3161325
• 摩尔折射率: 86.1759 cm^3
• 极化性: 32.085716 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: 1.97
• LOG S: -3.2
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4