[(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 583290
• 分子式: C17H30N4O2
• 平均质量: 322.4457
• 单一同位素质量: 322.23687622
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cc(nn1C)C(C)C)C
• InChI: InChI=1S/C17H30N4O2/c1-6-19(4)8-13-9-21(10-14(13)11-22)17(23)16-7-15(12(2)3)18-20(16)5/h7,12-14,22H,6,8-11H2,1-5H3/t13-,14-/m1/s1
• InChIKey: KKJRVFVYYLFUSN-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-(5-isopropyl-2-methylpyrazole-3-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[ethyl(methyl)amino]methyl}-1-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9747624
• LogD (pH = 7.4): -1.6734769
• Log P: 0.40504554
• 摩尔折射率: 104.123 cm^3
• 极化性: 35.181084 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.99
• LOG S: -2.02
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6