1-{1-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl}-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 322514
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)N1CC(n2nc(cc2C)C)CC1
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N1CCC(C1)n1nc(cc1C)C)C
• InChI: InChI=1S/C18H27N5O2/c1-5-25-9-8-22-17(11-14(3)19-22)18(24)21-7-6-16(12-21)23-15(4)10-13(2)20-23/h10-11,16H,5-9,12H2,1-4H3
• InChIKey: NQEKLPXGKGTGEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl}-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-{1-[2-(2-ethoxyethyl)-5-methylpyrazole-3-carbonyl]pyrrolidin-3-yl}-3,5-dimethylpyrazole
• 别名: 5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]carbonyl}-1-(2-ethoxyethyl)-3-methyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.56614125
• LogD (pH = 7.4): 0.56898004
• Log P: 0.56901634
• 摩尔折射率: 119.3945 cm^3
• 极化性: 36.307926 Å^3
• 极化表面积: 65.18 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: 4
• 质子供体: 0
• Log P: 0.16
• LOG S: -3.17
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 6