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

• ChemBase编号: 715871
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(C(=O)c2c(nc[nH]2)C)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C(=O)c1[nH]cnc1C)CN1CCCC1
• InChI: InChI=1S/C18H27N7O/c1-13-16(20-12-19-13)18(26)25-9-5-6-14(10-25)17-22-21-15(23(17)2)11-24-7-3-4-8-24/h12,14H,3-11H2,1-2H3,(H,19,20)
• InChIKey: KPIPAMPNCZBNOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.92308
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3426015
• LogD (pH = 7.4): -0.8356931
• Log P: -0.68207103
• 摩尔折射率: 101.9149 cm^3
• 极化性: 37.548138 Å^3
• 极化表面积: 82.94 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: 1
• Log P: 0.1
• LOG S: -3.2
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 4