[(2S,4R)-1-(5-amino-4-phenyl-1H-pyrazole-3-carbonyl)-4-(dimethylamino)pyrrolidin-2-yl]methanol

• ChemBase编号: 541628
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(c(c([nH]n1)N)c1ccccc1)C(=O)N1C[C@@H](C[C@H]1CO)N(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C(=O)c1n[nH]c(c1c1ccccc1)N)N(C)C
• InChI: InChI=1S/C17H23N5O2/c1-21(2)12-8-13(10-23)22(9-12)17(24)15-14(16(18)20-19-15)11-6-4-3-5-7-11/h3-7,12-13,23H,8-10H2,1-2H3,(H3,18,19,20)/t12-,13+/m1/s1
• InChIKey: PCKNOJHGSGUNFU-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,4R)-1-(5-amino-4-phenyl-1H-pyrazole-3-carbonyl)-4-(dimethylamino)pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S,4R)-1-(5-amino-4-phenyl-1H-pyrazole-3-carbonyl)-4-(dimethylamino)pyrrolidin-2-yl]methanol
• 别名: [(2S,4R)-1-[(5-amino-4-phenyl-1H-pyrazol-3-yl)carbonyl]-4-(dimethylamino)pyrrolidin-2-yl]methanol

理论计算性质

JChem

• Acid pKa: 12.230228
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.6693852
• LogD (pH = 7.4): -0.9179671
• Log P: 0.20537442
• 摩尔折射率: 93.8833 cm^3
• 极化性: 36.36883 Å^3
• 极化表面积: 98.48 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: 3
• Log P: 0.67
• LOG S: -2.17
• 极化表面积: 98.48 Å^2
• 可自由旋转的化学键: 4