1-(1-methyl-1H-pyrrole-2-carbonyl)-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 709987
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: n1(c(nnc1C1CCN(C(=O)c2n(ccc2)C)CC1)CN1CCCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C(=O)c1cccn1C)CN1CCCC1
• InChI: InChI=1S/C19H28N6O/c1-22-9-5-6-16(22)19(26)25-12-7-15(8-13-25)18-21-20-17(23(18)2)14-24-10-3-4-11-24/h5-6,9,15H,3-4,7-8,10-14H2,1-2H3
• InChIKey: MTJTZFQSJARPEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-pyrrole-2-carbonyl)-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1-methylpyrrole-2-carbonyl)piperidine
• 别名: 4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.077682
• LogD (pH = 7.4): 0.30081263
• Log P: 0.4526815
• 摩尔折射率: 104.1781 cm^3
• 极化性: 38.414787 Å^3
• 极化表面积: 59.19 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: -0.34
• LOG S: -2.82
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 4