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

• ChemBase编号: 636588
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: n1(c(nnc1C1CCN(C(=O)c2cn(nc2)C)CC1)CN1CCCC1)C
• Canonical SMILES: Cn1ncc(c1)C(=O)N1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C18H27N7O/c1-22-12-15(11-19-22)18(26)25-9-5-14(6-10-25)17-21-20-16(23(17)2)13-24-7-3-4-8-24/h11-12,14H,3-10,13H2,1-2H3
• InChIKey: KIKWUEHOANEQGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-pyrazole-4-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-methylpyrazole-4-carbonyl)piperidine
• 别名: 1-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.873397
• LogD (pH = 7.4): -0.49488878
• Log P: -0.34301972
• 摩尔折射率: 113.5485 cm^3
• 极化性: 37.53675 Å^3
• 极化表面积: 72.08 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: -0.6
• LOG S: -2.6
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 4