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

• ChemBase编号: 347705
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: n1(n2cnnc2)c(cc(c1C)CN1C(c2c(onc2C)C)CCC1)C
• Canonical SMILES: Cc1onc(c1C1CCCN1Cc1cc(n(c1C)n1cnnc1)C)C
• InChI: InChI=1S/C18H24N6O/c1-12-8-16(14(3)24(12)23-10-19-20-11-23)9-22-7-5-6-17(22)18-13(2)21-25-15(18)4/h8,10-11,17H,5-7,9H2,1-4H3
• InChIKey: VRMJWLGESORHHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)-4H-1,2,4-triazole
• IUPAC传统名: 4-(3-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}-2,5-dimethylpyrrol-1-yl)-1,2,4-triazole
• 别名: 4-(3-{[2-(3,5-dimethylisoxazol-4-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): -2.5730484
• LogD (pH = 7.4): -0.81669486
• Log P: 0.27608034
• 摩尔折射率: 103.1163 cm^3
• 极化性: 36.186073 Å^3
• 极化表面积: 64.91 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: 5
• 质子供体: 0
• Log P: 1.97
• LOG S: -2.36
• 极化表面积: 64.91 Å^2
• 可自由旋转的化学键: 4