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

• ChemBase编号: 379638
• 分子式: C19H29N7
• 平均质量: 355.48046
• 单一同位素质量: 355.24844396
• SMILES: c1(n(c(nn1)C1CCN(CC1)C1CCNCC1)C1CC1)Cn1nccc1
• Canonical SMILES: N1CCC(CC1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C19H29N7/c1-8-21-25(11-1)14-18-22-23-19(26(18)17-2-3-17)15-6-12-24(13-7-15)16-4-9-20-10-5-16/h1,8,11,15-17,20H,2-7,9-10,12-14H2
• InChIKey: SQUWUDVDCQQHSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(piperidin-4-yl)piperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(piperidin-4-yl)piperidine
• 别名: 4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.318513
• LogD (pH = 7.4): -3.1282928
• Log P: 0.062513106
• 摩尔折射率: 114.5033 cm^3
• 极化性: 39.07597 Å^3
• 极化表面积: 63.8 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: 0.51
• LOG S: -1.22
• 极化表面积: 63.8 Å^2
• 可自由旋转的化学键: 5