2-{[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}-2-(2,3-dihydro-1-benzofuran-7-yl)acetic acid

• ChemBase编号: 675759
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(C(N(Cc2n[nH]c(c2)C2CC2)C)C(=O)O)c2OCCc2ccc1
• Canonical SMILES: CN(C(c1cccc2c1OCC2)C(=O)O)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C18H21N3O3/c1-21(10-13-9-15(20-19-13)11-5-6-11)16(18(22)23)14-4-2-3-12-7-8-24-17(12)14/h2-4,9,11,16H,5-8,10H2,1H3,(H,19,20)(H,22,23)
• InChIKey: ZOWRYONIQOBULL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}-2-(2,3-dihydro-1-benzofuran-7-yl)acetic acid
• IUPAC传统名: {[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}(2,3-dihydro-1-benzofuran-7-yl)acetic acid
• 别名: [[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino](2,3-dihydro-1-benzofuran-7-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 2.772155
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.29613066
• LogD (pH = 7.4): -1.0359471
• Log P: 0.60599065
• 摩尔折射率: 90.3243 cm^3
• 极化性: 34.409523 Å^3
• 极化表面积: 78.45 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: 3.02
• LOG S: -6.24
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 6