N-cyclopropyl-3-(4-ethylphenyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 587135
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1cc(n[nH]1)c1ccc(cc1)CC)C1CC1
• Canonical SMILES: CCc1ccc(cc1)c1n[nH]c(c1)C(=O)N(C1CC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C22H27N5O/c1-5-16-6-8-17(9-7-16)20-12-21(24-23-20)22(28)27(18-10-11-18)13-19-14(2)25-26(4)15(19)3/h6-9,12,18H,5,10-11,13H2,1-4H3,(H,23,24)
• InChIKey: XCNXDOUEHHBAMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-(4-ethylphenyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-cyclopropyl-5-(4-ethylphenyl)-N-[(trimethylpyrazol-4-yl)methyl]-2H-pyrazole-3-carboxamide
• 别名: N-cyclopropyl-3-(4-ethylphenyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -3.87
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 2.24

JChem

• 摩尔折射率: 123.3695 cm^3
• 极化性: 42.85469 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.399087
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4331737
• LogD (pH = 7.4): 3.431068
• Log P: 3.4353182