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

• ChemBase编号: 628562
• 分子式: C20H31N7
• 平均质量: 369.50704
• 单一同位素质量: 369.26409403
• SMILES: c1(n(c(nn1)C1CCN(C2CCN(CC2)C)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C20H31N7/c1-24-11-7-17(8-12-24)25-13-5-16(6-14-25)20-23-22-19(27(20)18-3-4-18)15-26-10-2-9-21-26/h2,9-10,16-18H,3-8,11-15H2,1H3
• InChIKey: MKHPJNMRPYHVCF-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-(1-methylpiperidin-4-yl)piperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1-methylpiperidin-4-yl)piperidine
• 别名: 4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1'-methyl-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.577885
• LogD (pH = 7.4): -2.0121434
• Log P: 0.44556105
• 摩尔折射率: 119.798 cm^3
• 极化性: 40.916386 Å^3
• 极化表面积: 55.01 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: 0
• Log P: 0.9
• LOG S: -1.66
• 极化表面积: 55.01 Å^2
• 可自由旋转的化学键: 5