[(3R,4R)-1-[1-methyl-5-(thiophen-2-yl)-1H-pyrazole-3-carbonyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 767818
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: c1(nn(c(c1)c1sccc1)C)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)c1nn(c(c1)c1cccs1)C
• InChI: InChI=1S/C19H26N4O2S/c1-21-17(18-5-4-8-26-18)9-16(20-21)19(25)23-11-14(15(12-23)13-24)10-22-6-2-3-7-22/h4-5,8-9,14-15,24H,2-3,6-7,10-13H2,1H3/t14-,15-/m1/s1
• InChIKey: NMUFGESZYPQLGW-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): -2.4522696
• LogD (pH = 7.4): -1.0565166
• Log P: 0.8893665
• 摩尔折射率: 114.7766 cm^3
• 极化性: 40.452038 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.417323
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: -0.42
• LOG S: -2.88
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1