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

• ChemBase编号: 745899
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCCCCC2)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCCC1
• InChI: InChI=1S/C19H32N4O2/c1-2-9-23-18(7-8-20-23)19(25)22-13-16(17(14-22)15-24)12-21-10-5-3-4-6-11-21/h7-8,16-17,24H,2-6,9-15H2,1H3/t16-,17-/m1/s1
• InChIKey: VMWPDKYOIORITQ-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5878525
• LogD (pH = 7.4): -1.5085168
• Log P: 0.8476104
• 摩尔折射率: 111.5971 cm^3
• 极化性: 38.21385 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.03
• LOG S: -3.08
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6