3-[(1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}pyrrolidin-3-yl)methyl]benzoic acid

• ChemBase编号: 436531
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(n(ccn1)C(C)C)CN1CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: OC(=O)c1cccc(c1)CC1CCN(C1)Cc1nccn1C(C)C
• InChI: InChI=1S/C19H25N3O2/c1-14(2)22-9-7-20-18(22)13-21-8-6-16(12-21)10-15-4-3-5-17(11-15)19(23)24/h3-5,7,9,11,14,16H,6,8,10,12-13H2,1-2H3,(H,23,24)
• InChIKey: SMLITNMDPZEAGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}pyrrolidin-3-yl)methyl]benzoic acid
• IUPAC传统名: 3-({1-[(1-isopropylimidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)benzoic acid
• 别名: 3-({1-[(1-isopropyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.149566
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22428599
• LogD (pH = 7.4): 0.1734397
• Log P: 0.23099141
• 摩尔折射率: 94.9114 cm^3
• 极化性: 36.269653 Å^3
• 极化表面积: 58.36 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: 3.14
• LOG S: -4.27
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6