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

• ChemBase编号: 526858
• 分子式: C16H29N5O2
• 平均质量: 323.43376
• 单一同位素质量: 323.23212519
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(C(CO)CO)CCC1)C
• Canonical SMILES: OCC(N1CCCC(C1)c1nnc(n1C)CN1CCCC1)CO
• InChI: InChI=1S/C16H29N5O2/c1-19-15(10-20-6-2-3-7-20)17-18-16(19)13-5-4-8-21(9-13)14(11-22)12-23/h13-14,22-23H,2-12H2,1H3
• InChIKey: AABPGTPQGKBVJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propane-1,3-diol
• IUPAC传统名: 2-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}propane-1,3-diol
• 别名: 2-{3-[4-methyl-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: 14.738354
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.1437116
• LogD (pH = 7.4): -1.9809018
• Log P: -1.0164781
• 摩尔折射率: 91.8042 cm^3
• 极化性: 34.73617 Å^3
• 极化表面积: 77.65 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: 6
• 质子供体: 2
• Log P: 0.87
• LOG S: -1.29
• 极化表面积: 77.65 Å^2
• 可自由旋转的化学键: 6