N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carboxamide

• ChemBase编号: 422925
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: n1[nH]c2c(c1CNC(=O)c1oc(C#CC(O)(C)C)cc1)CCCCC2
• Canonical SMILES: O=C(c1ccc(o1)C#CC(O)(C)C)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C19H23N3O3/c1-19(2,24)11-10-13-8-9-17(25-13)18(23)20-12-16-14-6-4-3-5-7-15(14)21-22-16/h8-9,24H,3-7,12H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: PQEYYQDBPXVDSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carboxamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-5-(3-hydroxy-3-methylbut-1-yn-1-yl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.415922
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.2023883
• LogD (pH = 7.4): 2.2024996
• Log P: 2.2025013
• 摩尔折射率: 93.6988 cm^3
• 极化性: 35.35226 Å^3
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.36
• LOG S: -4.56
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 5