3-[4-(1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl)pyridin-2-yl]phenol

• ChemBase编号: 783143
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(c(nn(c1)CC=C)C)CN1CC(c2cc(c3cc(O)ccc3)ncc2)CC1
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCC(C1)c1ccnc(c1)c1cccc(c1)O)C
• InChI: InChI=1S/C23H26N4O/c1-3-10-27-16-21(17(2)25-27)15-26-11-8-20(14-26)18-7-9-24-23(13-18)19-5-4-6-22(28)12-19/h3-7,9,12-13,16,20,28H,1,8,10-11,14-15H2,2H3
• InChIKey: REWLLDSEINSLBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl)pyridin-2-yl]phenol
• IUPAC传统名: 3-[4-(1-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}pyrrolidin-3-yl)pyridin-2-yl]phenol
• 别名: 3-(4-{1-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}pyridin-2-yl)phenol

理论计算性质

JChem

• Acid pKa: 9.734998
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.35881925
• LogD (pH = 7.4): 1.9397447
• Log P: 3.1913192
• 摩尔折射率: 123.9541 cm^3
• 极化性: 44.40297 Å^3
• 极化表面积: 54.18 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: 3.4
• LOG S: -3.25
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 6