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

• ChemBase编号: 421474
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCCn1nc(c(c1C)CC)C
• Canonical SMILES: CCc1c(C)nn(c1C)CCNC(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C19H29N5O/c1-4-16-13(2)23-24(14(16)3)11-10-20-19(25)17-12-21-22-18(17)15-8-6-5-7-9-15/h12,15H,4-11H2,1-3H3,(H,20,25)(H,21,22)
• InChIKey: QMXFKGZSMKXPEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.332836
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.11247
• LogD (pH = 7.4): 3.114585
• Log P: 3.1151211
• 摩尔折射率: 111.89 cm^3
• 极化性: 37.434242 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: 4.07
• LOG S: -5.18
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6