[(3R,4R)-1-(4-chloro-1H-pyrazole-3-carbonyl)-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 546800
• 分子式: C12H19ClN4O2
• 平均质量: 286.75786
• 单一同位素质量: 286.11965355
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(C)C)c(c[nH]n1)Cl
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)c1n[nH]cc1Cl
• InChI: InChI=1S/C12H19ClN4O2/c1-16(2)4-8-5-17(6-9(8)7-18)12(19)11-10(13)3-14-15-11/h3,8-9,18H,4-7H2,1-2H3,(H,14,15)/t8-,9-/m1/s1
• InChIKey: HAXNNKDYRFNFJL-RKDXNWHRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.167855
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.6738298
• LogD (pH = 7.4): -2.191811
• Log P: -0.6900238
• 摩尔折射率: 74.9208 cm^3
• 极化性: 28.125923 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.25
• LOG S: -1.53
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 4