(3S,4S)-4-cyclopropyl-1-[3-(pyridin-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 858891
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)C2CC2)C(=O)O)cc(n[nH]1)c1ncccc1
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)C(=O)c1[nH]nc(c1)c1ccccn1
• InChI: InChI=1S/C17H18N4O3/c22-16(15-7-14(19-20-15)13-3-1-2-6-18-13)21-8-11(10-4-5-10)12(9-21)17(23)24/h1-3,6-7,10-12H,4-5,8-9H2,(H,19,20)(H,23,24)/t11-,12+/m0/s1
• InChIKey: IPYRYMCUEJYXGI-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-[3-(pyridin-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-[5-(pyridin-2-yl)-2H-pyrazole-3-carbonyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[(3-pyridin-2-yl-1H-pyrazol-5-yl)carbonyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9458609
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4485727
• LogD (pH = 7.4): -2.0912519
• Log P: 1.1139611
• 摩尔折射率: 86.1759 cm^3
• 极化性: 33.841545 Å^3
• 极化表面积: 99.18 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: 5
• 质子供体: 2
• Log P: -0.65
• LOG S: -2.33
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 4