N-cyclopropyl-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 612336
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1(nc(c(c1C)CC(=O)N(C1CC1)Cc1cn(nc1)C)C)c1ccccc1
• Canonical SMILES: Cn1ncc(c1)CN(C(=O)Cc1c(C)nn(c1C)c1ccccc1)C1CC1
• InChI: InChI=1S/C21H25N5O/c1-15-20(16(2)26(23-15)19-7-5-4-6-8-19)11-21(27)25(18-9-10-18)14-17-12-22-24(3)13-17/h4-8,12-13,18H,9-11,14H2,1-3H3
• InChIKey: XREVLTVMDWDPTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: N-cyclopropyl-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(1-methylpyrazol-4-yl)methyl]acetamide
• 别名: N-cyclopropyl-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2850692
• LogD (pH = 7.4): 2.2860389
• Log P: 2.2860513
• 摩尔折射率: 117.8113 cm^3
• 极化性: 40.61597 Å^3
• 极化表面积: 55.95 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: 3
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.47
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6