(2S,4S)-4-amino-N-ethyl-1-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 699253
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1nn(c2c1CCCC2)C)N
• InChI: InChI=1S/C16H25N5O2/c1-3-18-15(22)13-8-10(17)9-21(13)16(23)14-11-6-4-5-7-12(11)20(2)19-14/h10,13H,3-9,17H2,1-2H3,(H,18,22)/t10-,13-/m0/s1
• InChIKey: PBNVPYFPDRKHOP-GWCFXTLKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-ethyl-1-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-ethyl-1-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-ethyl-1-[(1-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)carbonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.279931
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0236425
• LogD (pH = 7.4): -1.8215557
• Log P: -0.08400445
• 摩尔折射率: 98.7887 cm^3
• 极化性: 33.157604 Å^3
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.78
• LOG S: -1.32
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 3