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

• ChemBase编号: 755482
• 分子式: C18H22N8O
• 平均质量: 366.42028
• 单一同位素质量: 366.19165736
• SMILES: n1(c(nnc1C1CCN(C(=O)c2n[nH]cc2)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: O=C(c1n[nH]cc1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C18H22N8O/c27-18(15-3-6-20-21-15)25-8-4-13(5-9-25)17-23-22-16(26(17)14-1-2-14)11-24-10-7-19-12-24/h3,6-7,10,12-14H,1-2,4-5,8-9,11H2,(H,20,21)
• InChIKey: LFTYSLJNMOQVNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1H-pyrazole-3-carbonyl)piperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1H-pyrazole-3-carbonyl)piperidine
• 别名: 4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1H-pyrazol-3-ylcarbonyl)piperidine

理论计算性质

JChem

• Acid pKa: 10.322575
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6582591
• LogD (pH = 7.4): -0.19401994
• Log P: -0.132796
• 摩尔折射率: 101.5521 cm^3
• 极化性: 36.93521 Å^3
• 极化表面积: 97.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -2.06
• LOG S: -1.42
• 极化表面积: 97.52 Å^2
• 可自由旋转的化学键: 5