1-methyl-4-[3-methyl-5-(1-methyl-5-phenyl-1H-pyrrol-2-yl)-1H-1,2,4-triazol-1-yl]piperidine

• ChemBase编号: 375716
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: c1(n(nc(n1)C)C1CCN(CC1)C)c1n(c(cc1)c1ccccc1)C
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1c1ccc(n1C)c1ccccc1)C
• InChI: InChI=1S/C20H25N5/c1-15-21-20(25(22-15)17-11-13-23(2)14-12-17)19-10-9-18(24(19)3)16-7-5-4-6-8-16/h4-10,17H,11-14H2,1-3H3
• InChIKey: IOVKWBCDSHCCQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[3-methyl-5-(1-methyl-5-phenyl-1H-pyrrol-2-yl)-1H-1,2,4-triazol-1-yl]piperidine
• IUPAC传统名: 1-methyl-4-[3-methyl-5-(1-methyl-5-phenylpyrrol-2-yl)-1,2,4-triazol-1-yl]piperidine
• 别名: 1-methyl-4-[3-methyl-5-(1-methyl-5-phenyl-1H-pyrrol-2-yl)-1H-1,2,4-triazol-1-yl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.29307336
• LogD (pH = 7.4): 1.3845149
• Log P: 2.9383597
• 摩尔折射率: 123.8593 cm^3
• 极化性: 40.520374 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.17
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 3