5-(1,5-dimethyl-1H-pyrazol-4-yl)-N-[(3-hydroxypyrrolidin-3-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 750633
• 分子式: C14H19N5O3
• 平均质量: 305.33236
• 单一同位素质量: 305.14878949
• SMILES: c1(c2cc(no2)C(=O)NCC2(CCNC2)O)c(n(nc1)C)C
• Canonical SMILES: O=C(c1noc(c1)c1cnn(c1C)C)NCC1(O)CNCC1
• InChI: InChI=1S/C14H19N5O3/c1-9-10(6-17-19(9)2)12-5-11(18-22-12)13(20)16-8-14(21)3-4-15-7-14/h5-6,15,21H,3-4,7-8H2,1-2H3,(H,16,20)
• InChIKey: ANDSWZCAJRIDAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1,5-dimethyl-1H-pyrazol-4-yl)-N-[(3-hydroxypyrrolidin-3-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(1,5-dimethylpyrazol-4-yl)-N-[(3-hydroxypyrrolidin-3-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-(1,5-dimethyl-1H-pyrazol-4-yl)-N-[(3-hydroxy-3-pyrrolidinyl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.650496
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.4233437
• LogD (pH = 7.4): -4.016183
• Log P: -1.1899291
• 摩尔折射率: 91.6428 cm^3
• 极化性: 31.117958 Å^3
• 极化表面积: 105.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.77
• LOG S: -1.23
• 极化表面积: 105.21 Å^2
• 可自由旋转的化学键: 4