1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-3-[(dimethylamino)methyl]pyrrolidin-3-ol

• ChemBase编号: 765552
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: c1(C(=O)N2CC(CC2)(CN(C)C)O)cc(n[nH]1)C1CC1
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)c1[nH]nc(c1)C1CC1)C
• InChI: InChI=1S/C14H22N4O2/c1-17(2)8-14(20)5-6-18(9-14)13(19)12-7-11(15-16-12)10-3-4-10/h7,10,20H,3-6,8-9H2,1-2H3,(H,15,16)
• InChIKey: IKHJHPZTMBOIEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-3-[(dimethylamino)methyl]pyrrolidin-3-ol
• IUPAC传统名: 1-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-3-[(dimethylamino)methyl]pyrrolidin-3-ol
• 别名: 1-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-3-[(dimethylamino)methyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 9.765045
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.5885983
• LogD (pH = 7.4): -1.9923517
• Log P: -0.76862484
• 摩尔折射率: 77.253 cm^3
• 极化性: 29.030521 Å^3
• 极化表面积: 72.46 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: 2
• Log P: -1.66
• LOG S: -1.12
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 4