N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-N,3-dimethyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 404439
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(C(=O)N(Cc2cc(n3nc(cc3C)C)ccc2)C)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N(Cc1cccc(c1)n1nc(cc1C)C)C)C
• InChI: InChI=1S/C21H27N5O/c1-6-10-25-14-20(17(4)23-25)21(27)24(5)13-18-8-7-9-19(12-18)26-16(3)11-15(2)22-26/h7-9,11-12,14H,6,10,13H2,1-5H3
• InChIKey: ZBIMFPOVHFXJOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-N,3-dimethyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-N,3-dimethyl-1-propylpyrazole-4-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-N,3-dimethyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8495739
• LogD (pH = 7.4): 2.8510036
• Log P: 2.851022
• 摩尔折射率: 120.4128 cm^3
• 极化性: 41.05516 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: 2.92
• LOG S: -4.36
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6