2-{4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propane-1,3-diol

• ChemBase编号: 820849
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: n1(c(nnc1C1CCN(C(CO)CO)CC1)CN1CCCC1)C1CC1
• Canonical SMILES: OCC(N1CCC(CC1)c1nnc(n1C1CC1)CN1CCCC1)CO
• InChI: InChI=1S/C18H31N5O2/c24-12-16(13-25)22-9-5-14(6-10-22)18-20-19-17(23(18)15-3-4-15)11-21-7-1-2-8-21/h14-16,24-25H,1-13H2
• InChIKey: FRGVHCZSOXNAQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propane-1,3-diol
• IUPAC传统名: 2-{4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}propane-1,3-diol
• 别名: 2-{4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propane-1,3-diol

理论计算性质

JChem

• Acid pKa: 14.73838
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.9199457
• LogD (pH = 7.4): -1.7298616
• Log P: -0.70682096
• 摩尔折射率: 99.1694 cm^3
• 极化性: 37.688114 Å^3
• 极化表面积: 77.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.8
• LOG S: -1.42
• 极化表面积: 77.65 Å^2
• 可自由旋转的化学键: 7