(2S,4R)-4-amino-N-ethyl-1-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 624625
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: c1(C(=O)N2[C@H](C(=O)NCC)C[C@H](C2)N)c(n(nc1)CC)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1cnn(c1C)CC)N
• InChI: InChI=1S/C14H23N5O2/c1-4-16-13(20)12-6-10(15)8-18(12)14(21)11-7-17-19(5-2)9(11)3/h7,10,12H,4-6,8,15H2,1-3H3,(H,16,20)/t10-,12+/m1/s1
• InChIKey: FKHZKTTUKACUPV-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-ethyl-1-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-ethyl-1-(1-ethyl-5-methylpyrazole-4-carbonyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N-ethyl-1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)carbonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.224477
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.069518
• LogD (pH = 7.4): -2.8674116
• Log P: -1.1298333
• 摩尔折射率: 91.5453 cm^3
• 极化性: 30.280838 Å^3
• 极化表面积: 93.25 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: 4
• 质子供体: 2
• Log P: -1.85
• LOG S: -1.07
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 4