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

• ChemBase编号: 511287
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCCCCC2)cc(n[nH]1)c1ccccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)c1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C22H30N4O2/c27-16-19-15-26(14-18(19)13-25-10-6-1-2-7-11-25)22(28)21-12-20(23-24-21)17-8-4-3-5-9-17/h3-5,8-9,12,18-19,27H,1-2,6-7,10-11,13-16H2,(H,23,24)/t18-,19-/m1/s1
• InChIKey: PFIIGKFEKGFRMI-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.14874
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5560006
• LogD (pH = 7.4): -0.47213563
• Log P: 0.97064275
• 摩尔折射率: 111.8727 cm^3
• 极化性: 43.71764 Å^3
• 极化表面积: 72.46 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: 4
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.87
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 5