4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidine

• ChemBase编号: 667490
• 分子式: C20H28N8
• 平均质量: 380.48992
• 单一同位素质量: 380.24369294
• SMILES: n1(c(nnc1C1CCN(Cc2c(nn(c2)C)C)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: Cn1nc(c(c1)CN1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1)C
• InChI: InChI=1S/C20H28N8/c1-15-17(11-25(2)24-15)12-26-8-5-16(6-9-26)20-23-22-19(28(20)18-3-4-18)13-27-10-7-21-14-27/h7,10-11,14,16,18H,3-6,8-9,12-13H2,1-2H3
• InChIKey: XUPPZUKNNVNMBL-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-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidine
• 别名: 4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.8297927
• LogD (pH = 7.4): -0.5925378
• Log P: 0.37980425
• 摩尔折射率: 121.4025 cm^3
• 极化性: 40.84741 Å^3
• 极化表面积: 69.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.23
• LOG S: -2.08
• 极化表面积: 69.59 Å^2
• 可自由旋转的化学键: 6