1-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-4-(1H-pyrazol-1-yl)butan-1-one

• ChemBase编号: 688397
• 分子式: C20H31N7O
• 平均质量: 385.50644
• 单一同位素质量: 385.25900865
• SMILES: n1(c(nnc1C1CCN(C(=O)CCCn2nccc2)CC1)CN1CCCC1)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)CN1CCCC1)CCCn1cccn1
• InChI: InChI=1S/C20H31N7O/c1-24-18(16-25-10-2-3-11-25)22-23-20(24)17-7-14-26(15-8-17)19(28)6-4-12-27-13-5-9-21-27/h5,9,13,17H,2-4,6-8,10-12,14-16H2,1H3
• InChIKey: FKDHZGMYDUTXRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-4-(1H-pyrazol-1-yl)butan-1-one
• IUPAC传统名: 1-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-4-(pyrazol-1-yl)butan-1-one
• 别名: 4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[4-(1H-pyrazol-1-yl)butanoyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5274453
• LogD (pH = 7.4): -0.14881599
• Log P: 0.003054615
• 摩尔折射率: 121.8313 cm^3
• 极化性: 41.495556 Å^3
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.8
• LOG S: -2.69
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 7