2-(4-{[(3R,4S)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]methyl}-3-methyl-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 396007
• 分子式: C16H30N4O
• 平均质量: 294.4356
• 单一同位素质量: 294.2419616
• SMILES: c1(c(nn(c1)CCO)C)CN1C[C@@H]([C@H](C1)N(C)C)C(C)C
• Canonical SMILES: OCCn1cc(c(n1)C)CN1C[C@@H]([C@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C16H30N4O/c1-12(2)15-10-19(11-16(15)18(4)5)8-14-9-20(6-7-21)17-13(14)3/h9,12,15-16,21H,6-8,10-11H2,1-5H3/t15-,16+/m1/s1
• InChIKey: WEAOWVLPKZKVQN-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(3R,4S)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]methyl}-3-methyl-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[(3R,4S)-3-(dimethylamino)-4-isopropylpyrrolidin-1-yl]methyl}-3-methylpyrazol-1-yl)ethanol
• 别名: 2-(4-{[(3R*,4S*)-3-(dimethylamino)-4-isopropyl-1-pyrrolidinyl]methyl}-3-methyl-1H-pyrazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.400522
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8365567
• LogD (pH = 7.4): -1.4822257
• Log P: 0.9615285
• 摩尔折射率: 98.5396 cm^3
• 极化性: 33.85537 Å^3
• 极化表面积: 44.53 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: 0.61
• LOG S: -0.86
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6