2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 677387
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: n1(c(cc(n1)C)N)CC(=O)N1C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)Cn1nc(cc1N)C
• InChI: InChI=1S/C16H27N5O2/c1-12-6-15(17)21(18-12)10-16(23)20-8-13(14(9-20)11-22)7-19-4-2-3-5-19/h6,13-14,22H,2-5,7-11,17H2,1H3/t13-,14-/m1/s1
• InChIKey: DMRJNFAPSSUFEM-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-amino-3-methylpyrazol-1-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
• 别名: [(3R*,4R*)-1-[(5-amino-3-methyl-1H-pyrazol-1-yl)acetyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417339
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.0204077
• LogD (pH = 7.4): -3.6664658
• Log P: -1.6287228
• 摩尔折射率: 100.6186 cm^3
• 极化性: 34.052437 Å^3
• 极化表面积: 87.62 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: 4
• 质子供体: 2
• Log P: -0.68
• LOG S: -2.27
• 极化表面积: 87.62 Å^2
• 可自由旋转的化学键: 5