4-(3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)-4H-1,2,4-triazole

• ChemBase编号: 603309
• 分子式: C18H25N7
• 平均质量: 339.438
• 单一同位素质量: 339.21714384
• SMILES: n1(n2cnnc2)c(cc(c1C)CN1CC(n2nc(cc2C)C)CC1)C
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)Cc1cc(n(c1C)n1cnnc1)C
• InChI: InChI=1S/C18H25N7/c1-13-7-14(2)24(21-13)18-5-6-22(10-18)9-17-8-15(3)25(16(17)4)23-11-19-20-12-23/h7-8,11-12,18H,5-6,9-10H2,1-4H3
• InChIKey: WUZKCKCMUZTKPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)-4H-1,2,4-triazole
• IUPAC传统名: 4-(3-{[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl}-2,5-dimethylpyrrol-1-yl)-1,2,4-triazole
• 别名: 4-(3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)-4H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.0067909
• LogD (pH = 7.4): -1.2612143
• Log P: -0.100719914
• 摩尔折射率: 115.4095 cm^3
• 极化性: 36.92337 Å^3
• 极化表面积: 56.7 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: 4
• 质子供体: 0
• Log P: 2.35
• LOG S: -2.67
• 极化表面积: 56.7 Å^2
• 可自由旋转的化学键: 4