(2S,4S)-4-amino-N,N-diethyl-1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}pyrrolidine-2-carboxamide

• ChemBase编号: 355956
• 分子式: C17H28N6O2
• 平均质量: 348.44322
• 单一同位素质量: 348.22737417
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1[C@H](C(=O)N(CC)CC)C[C@@H](C1)N
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)c1n[nH]c2c1CN(C)CC2)N)CC
• InChI: InChI=1S/C17H28N6O2/c1-4-22(5-2)16(24)14-8-11(18)9-23(14)17(25)15-12-10-21(3)7-6-13(12)19-20-15/h11,14H,4-10,18H2,1-3H3,(H,19,20)/t11-,14-/m0/s1
• InChIKey: PVXYWGKHJYDVJR-FZMZJTMJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N,N-diethyl-1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N,N-diethyl-1-{5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N,N-diethyl-1-[(5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)carbonyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.918171
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.685119
• LogD (pH = 7.4): -3.073717
• Log P: -1.6021987
• 摩尔折射率: 97.5445 cm^3
• 极化性: 36.670822 Å^3
• 极化表面积: 98.56 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: -2.63
• LOG S: -0.81
• 极化表面积: 98.56 Å^2
• 可自由旋转的化学键: 4