1,3,5-trimethyl-N-(1-phenylcyclopropyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 527192
• 分子式: C16H19N3O
• 平均质量: 269.34156
• 单一同位素质量: 269.15281224
• SMILES: c1(C(=O)NC2(CC2)c2ccccc2)c(nn(c1C)C)C
• Canonical SMILES: O=C(c1c(C)nn(c1C)C)NC1(CC1)c1ccccc1
• InChI: InChI=1S/C16H19N3O/c1-11-14(12(2)19(3)18-11)15(20)17-16(9-10-16)13-7-5-4-6-8-13/h4-8H,9-10H2,1-3H3,(H,17,20)
• InChIKey: NMRHTTDNBIGSJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,5-trimethyl-N-(1-phenylcyclopropyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1,3,5-trimethyl-N-(1-phenylcyclopropyl)pyrazole-4-carboxamide
• 别名: 1,3,5-trimethyl-N-(1-phenylcyclopropyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.0842
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9196693
• LogD (pH = 7.4): 1.9201539
• Log P: 1.92016
• 摩尔折射率: 90.3911 cm^3
• 极化性: 29.64513 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.71
• LOG S: -4.53
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3