2-[3-(pyridin-4-yl)-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 662560
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: n1c(n(nc1c1ccncc1)CC(=O)O)c1ccc(CN2CCCC2)cc1
• Canonical SMILES: OC(=O)Cn1nc(nc1c1ccc(cc1)CN1CCCC1)c1ccncc1
• InChI: InChI=1S/C20H21N5O2/c26-18(27)14-25-20(22-19(23-25)16-7-9-21-10-8-16)17-5-3-15(4-6-17)13-24-11-1-2-12-24/h3-10H,1-2,11-14H2,(H,26,27)
• InChIKey: QNEQOKIPSCKZRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(pyridin-4-yl)-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC传统名: [3-(pyridin-4-yl)-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-triazol-1-yl]acetic acid
• 别名: {3-pyridin-4-yl-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.7245777
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.2583229
• LogD (pH = 7.4): -0.25511104
• Log P: -0.25351864
• 摩尔折射率: 134.6596 cm^3
• 极化性: 40.0936 Å^3
• 极化表面积: 84.14 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: 1
• Log P: 2.37
• LOG S: -5.94
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6