1-methyl-N-[(3R,4S)-1-(oxan-4-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 560823
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C2)C2CCOCC2)C(C)C)cn(nc1)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)c1cnn(c1)C)C1CCOCC1)C
• InChI: InChI=1S/C17H28N4O2/c1-12(2)15-10-21(14-4-6-23-7-5-14)11-16(15)19-17(22)13-8-18-20(3)9-13/h8-9,12,14-16H,4-7,10-11H2,1-3H3,(H,19,22)/t15-,16+/m1/s1
• InChIKey: BKIPWUKFQYKNLJ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(3R,4S)-1-(oxan-4-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-(oxan-4-yl)pyrrolidin-3-yl]-1-methylpyrazole-4-carboxamide
• 别名: N-[(3R*,4S*)-4-isopropyl-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinyl]-1-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.514291
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7416794
• LogD (pH = 7.4): -1.3782544
• Log P: 0.61436605
• 摩尔折射率: 101.5637 cm^3
• 极化性: 34.607693 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.6
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4