[(3R,4R)-1-(4-chloro-1,3-dimethyl-1H-pyrazole-5-carbonyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 628919
• 分子式: C16H25ClN4O2
• 平均质量: 340.8483
• 单一同位素质量: 340.16660374
• SMILES: c1(n(nc(c1Cl)C)C)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)c1n(C)nc(c1Cl)C
• InChI: InChI=1S/C16H25ClN4O2/c1-11-14(17)15(19(2)18-11)16(23)21-8-12(13(9-21)10-22)7-20-5-3-4-6-20/h12-13,22H,3-10H2,1-2H3/t12-,13-/m1/s1
• InChIKey: ATQPCDPKSLJIJI-CHWSQXEVSA-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-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(4-chloro-2,5-dimethylpyrazole-3-carbonyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5461838
• LogD (pH = 7.4): -2.194072
• Log P: -0.18544239
• 摩尔折射率: 102.5188 cm^3
• 极化性: 34.578564 Å^3
• 极化表面积: 61.6 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: 1
• Log P: -0.24
• LOG S: -2.79
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4