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

• ChemBase编号: 831581
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(C(=O)N2C[C@@H](CN3CCCC3)C[C@H](C2)CO)c([nH]nc1C)C1CC1
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)c1c(C)n[nH]c1C1CC1
• InChI: InChI=1S/C19H30N4O2/c1-13-17(18(21-20-13)16-4-5-16)19(25)23-10-14(8-15(11-23)12-24)9-22-6-2-3-7-22/h14-16,24H,2-12H2,1H3,(H,20,21)/t14-,15-/m1/s1
• InChIKey: NVXXKOAWAGSONU-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.861108
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1480827
• LogD (pH = 7.4): -1.8542409
• Log P: 0.23473506
• 摩尔折射率: 99.5646 cm^3
• 极化性: 37.411247 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: 0.52
• LOG S: -2.17
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 5