N-(cyclopropylmethyl)-N-(2-methoxyethyl)-4-methyl-3-phenyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 751063
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(c(c(n[nH]1)c1ccccc1)C)C(=O)N(CC1CC1)CCOC
• Canonical SMILES: COCCN(C(=O)c1[nH]nc(c1C)c1ccccc1)CC1CC1
• InChI: InChI=1S/C18H23N3O2/c1-13-16(15-6-4-3-5-7-15)19-20-17(13)18(22)21(10-11-23-2)12-14-8-9-14/h3-7,14H,8-12H2,1-2H3,(H,19,20)
• InChIKey: MBXMBWRLXDSOKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-N-(2-methoxyethyl)-4-methyl-3-phenyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(cyclopropylmethyl)-N-(2-methoxyethyl)-4-methyl-5-phenyl-2H-pyrazole-3-carboxamide
• 别名: N-(cyclopropylmethyl)-N-(2-methoxyethyl)-4-methyl-3-phenyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.707569
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7755022
• LogD (pH = 7.4): 2.7753134
• Log P: 2.7755222
• 摩尔折射率: 91.2856 cm^3
• 极化性: 35.545845 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.86
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7