[(3R,4R)-4-(piperidin-1-ylmethyl)-1-[3-(pyridin-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 849241
• 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)c1ncccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1[nH]nc(c1)c1ccccn1
• InChI: InChI=1S/C20H27N5O2/c26-14-16-13-25(12-15(16)11-24-8-4-1-5-9-24)20(27)19-10-18(22-23-19)17-6-2-3-7-21-17/h2-3,6-7,10,15-16,26H,1,4-5,8-9,11-14H2,(H,22,23)/t15-,16-/m1/s1
• InChIKey: GNKVOARYCIGNFO-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.615331
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7218437
• LogD (pH = 7.4): -1.3084971
• Log P: -0.29639208
• 摩尔折射率: 104.7428 cm^3
• 极化性: 40.98168 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: -0.88
• LOG S: -2.45
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 5