N-butyl-N-(furan-2-ylmethyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 641240
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N(Cc1occc1)CCCC
• Canonical SMILES: CCCCN(C(=O)c1n[nH]c2c1CCC2)Cc1ccco1
• InChI: InChI=1S/C16H21N3O2/c1-2-3-9-19(11-12-6-5-10-21-12)16(20)15-13-7-4-8-14(13)17-18-15/h5-6,10H,2-4,7-9,11H2,1H3,(H,17,18)
• InChIKey: IVARUJZLZJRYNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-(furan-2-ylmethyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-butyl-N-(furan-2-ylmethyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-butyl-N-(2-furylmethyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.914583
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8416667
• LogD (pH = 7.4): 2.8416703
• Log P: 2.8416705
• 摩尔折射率: 82.035 cm^3
• 极化性: 30.297668 Å^3
• 极化表面积: 62.13 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: 2.85
• LOG S: -3.73
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 6