(3R,5S)-5-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrrolidin-3-amine

• ChemBase编号: 470982
• 分子式: C14H23N5O
• 平均质量: 277.36532
• 单一同位素质量: 277.19026038
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)[C@H]1NC[C@@H](C1)N)C(C)C
• Canonical SMILES: N[C@H]1CN[C@@H](C1)C(=O)N1CCc2c(C1)c(n[nH]2)C(C)C
• InChI: InChI=1S/C14H23N5O/c1-8(2)13-10-7-19(4-3-11(10)17-18-13)14(20)12-5-9(15)6-16-12/h8-9,12,16H,3-7,15H2,1-2H3,(H,17,18)/t9-,12+/m1/s1
• InChIKey: OKLLGIWZPJNDOE-SKDRFNHKSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrrolidin-3-amine
• IUPAC传统名: (3R,5S)-5-{3-isopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}pyrrolidin-3-amine
• 别名: (3R,5S)-5-[(3-isopropyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)carbonyl]pyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 14.407062
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -5.0107427
• LogD (pH = 7.4): -2.8776984
• Log P: -0.5765737
• 摩尔折射率: 78.0457 cm^3
• 极化性: 30.116407 Å^3
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.09
• LOG S: -2.46
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 2