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

• ChemBase编号: 688522
• 分子式: C17H25N7
• 平均质量: 327.4273
• 单一同位素质量: 327.21714384
• SMILES: c1(n(c(nn1)C1CCN(CC2CC2)CC1)C1CC1)Cn1ncnc1
• Canonical SMILES: C1CN(CCC1c1nnc(n1C1CC1)Cn1ncnc1)CC1CC1
• InChI: InChI=1S/C17H25N7/c1-2-13(1)9-22-7-5-14(6-8-22)17-21-20-16(24(17)15-3-4-15)10-23-12-18-11-19-23/h11-15H,1-10H2
• InChIKey: NWDVQKMFFDZFGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(cyclopropylmethyl)piperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(cyclopropylmethyl)piperidine
• 别名: 1-(cyclopropylmethyl)-4-[4-cyclopropyl-5-(1H-1,2,4-triazol-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): -2.7837987
• LogD (pH = 7.4): -1.3046339
• Log P: 0.51281255
• 摩尔折射率: 105.463 cm^3
• 极化性: 34.839127 Å^3
• 极化表面积: 64.66 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: 0.17
• LOG S: -2.04
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6