(2S,4S)-4-amino-N,N-diethyl-1-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 844374
• 分子式: C14H21N9O2
• 平均质量: 347.37564
• 单一同位素质量: 347.18182096
• SMILES: c1(c(n2nnnc2)n[nH]c1)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)c1c[nH]nc1n1cnnn1)N)CC
• InChI: InChI=1S/C14H21N9O2/c1-3-21(4-2)14(25)11-5-9(15)7-22(11)13(24)10-6-16-18-12(10)23-8-17-19-20-23/h6,8-9,11H,3-5,7,15H2,1-2H3,(H,16,18)/t9-,11-/m0/s1
• InChIKey: RVSKPOVYKGXPHT-ONGXEEELSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N,N-diethyl-1-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N,N-diethyl-1-[3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N,N-diethyl-1-{[3-(1H-tetrazol-1-yl)-1H-pyrazol-4-yl]carbonyl}pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.917652
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.5371695
• LogD (pH = 7.4): -3.335087
• Log P: -1.5975128
• 摩尔折射率: 93.3247 cm^3
• 极化性: 33.37107 Å^3
• 极化表面积: 138.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -2.99
• LOG S: -0.49
• 极化表面积: 138.92 Å^2
• 可自由旋转的化学键: 5