3-cyclopropyl-N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 690000
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)NCCn1nc(c(c1C)CC)C
• Canonical SMILES: CCc1c(C)nn(c1C)CCNC(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C16H23N5O/c1-4-13-10(2)20-21(11(13)3)8-7-17-16(22)15-9-14(18-19-15)12-5-6-12/h9,12H,4-8H2,1-3H3,(H,17,22)(H,18,19)
• InChIKey: LEIUAZMPEIOJLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-cyclopropyl-N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.715506
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6987638
• LogD (pH = 7.4): 1.6993392
• Log P: 1.7014161
• 摩尔折射率: 97.9645 cm^3
• 极化性: 31.92247 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 2.48
• LOG S: -3.52
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6