2-methyl-N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-3-phenylcycloprop-2-ene-1-carboxamide

• ChemBase编号: 407562
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: C1(=C(C1C(=O)Nc1n(ncc1C)C(CC)CC)C)c1ccccc1
• Canonical SMILES: CCC(n1ncc(c1NC(=O)C1C(=C1C)c1ccccc1)C)CC
• InChI: InChI=1S/C20H25N3O/c1-5-16(6-2)23-19(13(3)12-21-23)22-20(24)18-14(4)17(18)15-10-8-7-9-11-15/h7-12,16,18H,5-6H2,1-4H3,(H,22,24)
• InChIKey: JOGIZUQWDTWFEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-3-phenylcycloprop-2-ene-1-carboxamide
• IUPAC传统名: 2-methyl-N-[4-methyl-2-(pentan-3-yl)pyrazol-3-yl]-3-phenylcycloprop-2-ene-1-carboxamide
• 别名: N-[1-(1-ethylpropyl)-4-methyl-1H-pyrazol-5-yl]-2-methyl-3-phenylcycloprop-2-ene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.775197
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2370296
• LogD (pH = 7.4): 4.23709
• Log P: 4.2370906
• 摩尔折射率: 109.5091 cm^3
• 极化性: 37.137672 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.57
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6