3,5-dimethyl-1-[1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]-1H-pyrazole

• ChemBase编号: 337349
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(C(=O)N2CC(n3nc(cc3C)C)CC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCC(C1)n1nc(cc1C)C)C
• InChI: InChI=1S/C17H25N5O/c1-5-7-21-11-16(14(4)19-21)17(23)20-8-6-15(10-20)22-13(3)9-12(2)18-22/h9,11,15H,5-8,10H2,1-4H3
• InChIKey: CJFAZBKYNIDJFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-[1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]-1H-pyrazole
• IUPAC传统名: 3,5-dimethyl-1-[1-(3-methyl-1-propylpyrazole-4-carbonyl)pyrrolidin-3-yl]pyrazole
• 别名: 4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]carbonyl}-3-methyl-1-propyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2156104
• LogD (pH = 7.4): 1.2184764
• Log P: 1.2185131
• 摩尔折射率: 112.9975 cm^3
• 极化性: 33.755806 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.3
• LOG S: -2.61
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4