4-cyano-N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N-methyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 662026
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(c(n(nc1C)C(C)C)C)CN(C(=O)c1[nH]cc(c1)C#N)C
• Canonical SMILES: N#Cc1c[nH]c(c1)C(=O)N(Cc1c(C)nn(c1C)C(C)C)C
• InChI: InChI=1S/C16H21N5O/c1-10(2)21-12(4)14(11(3)19-21)9-20(5)16(22)15-6-13(7-17)8-18-15/h6,8,10,18H,9H2,1-5H3
• InChIKey: DGVAKRJSJDIJEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyano-N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N-methyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: 4-cyano-N-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-1H-pyrrole-2-carboxamide
• 别名: 4-cyano-N-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.153224
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.382052
• LogD (pH = 7.4): 1.3837706
• Log P: 1.3838673
• 摩尔折射率: 97.7123 cm^3
• 极化性: 31.767452 Å^3
• 极化表面积: 77.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.28
• 极化表面积: 77.71 Å^2
• 可自由旋转的化学键: 4