(3R,4S)-4-cyclopropyl-1-(1-phenyl-1H-pyrazole-4-carbonyl)pyrrolidin-3-amine

• ChemBase编号: 603998
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: N1(C(=O)c2cn(nc2)c2ccccc2)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1cnn(c1)c1ccccc1
• InChI: InChI=1S/C17H20N4O/c18-16-11-20(10-15(16)12-6-7-12)17(22)13-8-19-21(9-13)14-4-2-1-3-5-14/h1-5,8-9,12,15-16H,6-7,10-11,18H2/t15-,16+/m1/s1
• InChIKey: SDZZWFKDSWOCBD-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-(1-phenyl-1H-pyrazole-4-carbonyl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-(1-phenylpyrazole-4-carbonyl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-[(1-phenyl-1H-pyrazol-4-yl)carbonyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7235193
• LogD (pH = 7.4): -0.719016
• Log P: 1.2554603
• 摩尔折射率: 85.5717 cm^3
• 极化性: 33.203033 Å^3
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.07
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 3