N-(but-2-yn-1-yl)-5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(furan-2-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 541599
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(n[nH]c(c1)Cn1nc(cc1C)C)C(=O)N(Cc1occc1)CC#CC
• Canonical SMILES: CC#CCN(C(=O)c1n[nH]c(c1)Cn1nc(cc1C)C)Cc1ccco1
• InChI: InChI=1S/C19H21N5O2/c1-4-5-8-23(13-17-7-6-9-26-17)19(25)18-11-16(20-21-18)12-24-15(3)10-14(2)22-24/h6-7,9-11H,8,12-13H2,1-3H3,(H,20,21)
• InChIKey: IJMSIKIOIKUOKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(but-2-yn-1-yl)-5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(furan-2-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(but-2-yn-1-yl)-5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(furan-2-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: N-2-butyn-1-yl-5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(2-furylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.439134
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2110744
• LogD (pH = 7.4): 2.2133503
• Log P: 2.2137713
• 摩尔折射率: 111.4644 cm^3
• 极化性: 36.26049 Å^3
• 极化表面积: 79.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.26
• LOG S: -5.17
• 极化表面积: 79.95 Å^2
• 可自由旋转的化学键: 7