(2S,4R)-4-amino-N-ethyl-1-[1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carbonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 865315
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: c1(C(=O)N2[C@H](C(=O)NCC)C[C@H](C2)N)cc(c2c(nn(c2C)C)C)nn1C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1cc(nn1C)c1c(C)nn(c1C)C)N
• InChI: InChI=1S/C18H27N7O2/c1-6-20-17(26)14-7-12(19)9-25(14)18(27)15-8-13(22-24(15)5)16-10(2)21-23(4)11(16)3/h8,12,14H,6-7,9,19H2,1-5H3,(H,20,26)/t12-,14+/m1/s1
• InChIKey: NCKXTASPYZYNEO-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-ethyl-1-[1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carbonyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-ethyl-1-[2-methyl-5-(trimethylpyrazol-4-yl)pyrazole-3-carbonyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N-ethyl-1-[(1,1',3',5'-tetramethyl-1H,1'H-3,4'-bipyrazol-5-yl)carbonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.957534
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.9149966
• LogD (pH = 7.4): -2.7119024
• Log P: -0.9743343
• 摩尔折射率: 124.9333 cm^3
• 极化性: 39.70098 Å^3
• 极化表面积: 111.07 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: -2.49
• LOG S: -1.11
• 极化表面积: 111.07 Å^2
• 可自由旋转的化学键: 4