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

• ChemBase编号: 637542
• 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)[nH]nc(c1C)CC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)c1[nH]nc(c1C)CC
• InChI: InChI=1S/C19H32N4O2/c1-3-17-14(2)18(21-20-17)19(25)23-11-15(16(12-23)13-24)10-22-8-6-4-5-7-9-22/h15-16,24H,3-13H2,1-2H3,(H,20,21)/t15-,16-/m1/s1
• InChIKey: OTBIDSAPVGNUDJ-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.714944
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2500741
• LogD (pH = 7.4): -1.196318
• Log P: 1.0868645
• 摩尔折射率: 101.3681 cm^3
• 极化性: 38.13824 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: 0.57
• LOG S: -2.23
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 5