{3-[(1-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}pyrrolidin-3-yl)methyl]phenyl}methanol

• ChemBase编号: 314732
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(nn[nH]n1)c1ccc(CN2CC(Cc3cc(CO)ccc3)CC2)cc1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)Cc1ccc(cc1)c1n[nH]nn1
• InChI: InChI=1S/C20H23N5O/c26-14-18-3-1-2-16(11-18)10-17-8-9-25(13-17)12-15-4-6-19(7-5-15)20-21-23-24-22-20/h1-7,11,17,26H,8-10,12-14H2,(H,21,22,23,24)
• InChIKey: VBGYEASSKMMVSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(1-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}pyrrolidin-3-yl)methyl]phenyl}methanol
• IUPAC传统名: {3-[(1-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}pyrrolidin-3-yl)methyl]phenyl}methanol
• 别名: [3-({1-[4-(2H-tetrazol-5-yl)benzyl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 7.431536
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.048723545
• LogD (pH = 7.4): 1.3043143
• Log P: 1.669308
• 摩尔折射率: 115.4874 cm^3
• 极化性: 39.47967 Å^3
• 极化表面积: 77.93 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: 5
• 质子供体: 2
• Log P: 2.47
• LOG S: -2.85
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 6