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

• ChemBase编号: 710093
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: n1(nc(cc1C)C)Cc1cc(n[nH]1)C(=O)NCCc1occc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1[nH]nc(c1)C(=O)NCCc1ccco1
• InChI: InChI=1S/C16H19N5O2/c1-11-8-12(2)21(20-11)10-13-9-15(19-18-13)16(22)17-6-5-14-4-3-7-23-14/h3-4,7-9H,5-6,10H2,1-2H3,(H,17,22)(H,18,19)
• InChIKey: SBAASYRGRURKTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.252146
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9821047
• LogD (pH = 7.4): 0.9298842
• Log P: 0.98554176
• 摩尔折射率: 98.3521 cm^3
• 极化性: 31.848236 Å^3
• 极化表面积: 88.74 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: 5
• 质子供体: 2
• Log P: 1.52
• LOG S: -5.41
• 极化表面积: 88.74 Å^2
• 可自由旋转的化学键: 6