1-[(2-methoxy-5-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}phenyl)methyl]-1H-pyrazole

• ChemBase编号: 666247
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: N1(Cc2cc(Cn3nccc3)c(cc2)OC)[C@H](COC)CCC1
• Canonical SMILES: COC[C@@H]1CCCN1Cc1ccc(c(c1)Cn1cccn1)OC
• InChI: InChI=1S/C18H25N3O2/c1-22-14-17-5-3-9-20(17)12-15-6-7-18(23-2)16(11-15)13-21-10-4-8-19-21/h4,6-8,10-11,17H,3,5,9,12-14H2,1-2H3/t17-/m0/s1
• InChIKey: YEIGKIWRELWMPP-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methoxy-5-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}phenyl)methyl]-1H-pyrazole
• IUPAC传统名: 1-[(2-methoxy-5-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}phenyl)methyl]pyrazole
• 别名: 1-(2-methoxy-5-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}benzyl)-1H-pyrazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7154648
• LogD (pH = 7.4): 0.9821465
• Log P: 2.3278935
• 摩尔折射率: 102.8346 cm^3
• 极化性: 35.38394 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.32
• LOG S: -1.62
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 7