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

• ChemBase编号: 794634
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCCCC2)cc(n[nH]1)c1ccncc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1[nH]nc(c1)c1ccncc1
• InChI: InChI=1S/C20H27N5O2/c26-14-17-13-25(12-16(17)11-24-8-2-1-3-9-24)20(27)19-10-18(22-23-19)15-4-6-21-7-5-15/h4-7,10,16-17,26H,1-3,8-9,11-14H2,(H,22,23)/t16-,17-/m1/s1
• InChIKey: VZUWZABEKBJMKK-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(piperidin-1-ylmethyl)-1-[3-(pyridin-4-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(piperidin-1-ylmethyl)-1-[5-(pyridin-4-yl)-2H-pyrazole-3-carbonyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-(piperidin-1-ylmethyl)-1-[(3-pyridin-4-yl-1H-pyrazol-5-yl)carbonyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 8.949491
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1210232
• LogD (pH = 7.4): -1.6945282
• Log P: -0.46108374
• 摩尔折射率: 105.1148 cm^3
• 极化性: 40.9732 Å^3
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.92
• LOG S: -2.42
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 5