N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 489082
• 分子式: C16H20N4O4
• 平均质量: 332.3544
• 单一同位素质量: 332.14845514
• SMILES: c1(n[nH]c(c1)COc1cc(OC)ccc1)C(=O)N[C@H]1[C@@H](CNC1)O
• Canonical SMILES: COc1cccc(c1)OCc1[nH]nc(c1)C(=O)N[C@@H]1CNC[C@H]1O
• InChI: InChI=1S/C16H20N4O4/c1-23-11-3-2-4-12(6-11)24-9-10-5-13(20-19-10)16(22)18-14-7-17-8-15(14)21/h2-6,14-15,17,21H,7-9H2,1H3,(H,18,22)(H,19,20)/t14-,15-/m1/s1
• InChIKey: FWKSSSMKXIWDKK-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-[(3R*,4R*)-4-hydroxypyrrolidin-3-yl]-5-[(3-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.544638
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -3.2345822
• LogD (pH = 7.4): -2.2791724
• Log P: -0.8725748
• 摩尔折射率: 87.1531 cm^3
• 极化性: 33.44849 Å^3
• 极化表面积: 108.5 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: 4
• Log P: -1.49
• LOG S: -1.66
• 极化表面积: 108.5 Å^2
• 可自由旋转的化学键: 6