(3S,4S)-4-[(1H-imidazol-2-ylmethyl)(methyl)amino]-1-[3-(thiophen-3-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-ol

• ChemBase编号: 472113
• 分子式: C17H20N6O2S
• 平均质量: 372.4447
• 单一同位素质量: 372.13684491
• SMILES: c1(C(=O)N2C[C@@H]([C@H](C2)O)N(Cc2ncc[nH]2)C)cc(n[nH]1)c1cscc1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N(Cc1[nH]ccn1)C)C(=O)c1[nH]nc(c1)c1ccsc1
• InChI: InChI=1S/C17H20N6O2S/c1-22(9-16-18-3-4-19-16)14-7-23(8-15(14)24)17(25)13-6-12(20-21-13)11-2-5-26-10-11/h2-6,10,14-15,24H,7-9H2,1H3,(H,18,19)(H,20,21)/t14-,15-/m0/s1
• InChIKey: QPSSHLSGWPXYDG-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-[(1H-imidazol-2-ylmethyl)(methyl)amino]-1-[3-(thiophen-3-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-[(1H-imidazol-2-ylmethyl)(methyl)amino]-1-[5-(thiophen-3-yl)-2H-pyrazole-3-carbonyl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-[(1H-imidazol-2-ylmethyl)(methyl)amino]-1-{[3-(3-thienyl)-1H-pyrazol-5-yl]carbonyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 9.238356
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.61132294
• LogD (pH = 7.4): 0.21075013
• Log P: 0.26466227
• 摩尔折射率: 98.9419 cm^3
• 极化性: 38.483913 Å^3
• 极化表面积: 101.14 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: 5
• 质子供体: 3
• Log P: -1.63
• LOG S: -1.83
• 极化表面积: 101.14 Å^2
• 可自由旋转的化学键: 5