1-(diphenylmethyl)-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 519270
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: n1(nnc(c1)C(=O)N[C@H]1[C@@H](CNC1)O)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O[C@@H]1CNC[C@H]1NC(=O)c1nnn(c1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H21N5O2/c26-18-12-21-11-16(18)22-20(27)17-13-25(24-23-17)19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,13,16,18-19,21,26H,11-12H2,(H,22,27)/t16-,18-/m1/s1
• InChIKey: HXQUEUZDAHWAGF-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diphenylmethyl)-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(diphenylmethyl)-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(diphenylmethyl)-N-[(3R*,4R*)-4-hydroxy-3-pyrrolidinyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.77092
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3124514
• LogD (pH = 7.4): -0.35840335
• Log P: 1.8826138
• 摩尔折射率: 112.205 cm^3
• 极化性: 38.830807 Å^3
• 极化表面积: 92.07 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: 3
• Log P: 0.48
• LOG S: -2.26
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 5