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

• ChemBase编号: 380517
• 分子式: C16H25ClN4O3
• 平均质量: 356.8477
• 单一同位素质量: 356.16151836
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1nn(c(c1Cl)C)C
• InChI: InChI=1S/C16H25ClN4O3/c1-11-14(17)15(18-19(11)2)16(23)21-8-12(13(9-21)10-22)7-20-3-5-24-6-4-20/h12-13,22H,3-10H2,1-2H3/t12-,13-/m1/s1
• InChIKey: KRNKAPIRAVXCPY-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-4-(4-morpholinylmethyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.417322
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8171562
• LogD (pH = 7.4): -0.43101022
• Log P: -0.27569994
• 摩尔折射率: 104.361 cm^3
• 极化性: 35.309635 Å^3
• 极化表面积: 70.83 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: 5
• 质子供体: 1
• Log P: -1.33
• LOG S: -1.98
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 4