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

• ChemBase编号: 531343
• 分子式: C17H30ClN5O2
• 平均质量: 371.9054
• 单一同位素质量: 371.20880291
• SMILES: c1(n(nc(c1Cl)C)C)C(=O)N1C[C@H]([C@H](C1)CO)CN(CCN(C)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(CCN(C)C)C)C(=O)c1n(C)nc(c1Cl)C
• InChI: InChI=1S/C17H30ClN5O2/c1-12-15(18)16(22(5)19-12)17(25)23-9-13(14(10-23)11-24)8-21(4)7-6-20(2)3/h13-14,24H,6-11H2,1-5H3/t13-,14-/m1/s1
• InChIKey: ZCSSBNVWXLXGLI-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.24996
• LogD (pH = 7.4): -2.634127
• Log P: -0.57259536
• 摩尔折射率: 112.9969 cm^3
• 极化性: 38.656944 Å^3
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.7
• LOG S: -2.62
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 7