2-{5-[1-(1H-imidazol-1-ylmethyl)cyclopropyl]-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 635488
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: n1c(C2(CC2)Cn2cncc2)n(nc1c1oc(cc1)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(nc1C1(CC1)Cn1cncc1)c1ccc(o1)C
• InChI: InChI=1S/C16H17N5O3/c1-11-2-3-12(24-11)14-18-15(21(19-14)8-13(22)23)16(4-5-16)9-20-7-6-17-10-20/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,22,23)
• InChIKey: HXPZCPQQZZEKOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[1-(1H-imidazol-1-ylmethyl)cyclopropyl]-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {5-[1-(imidazol-1-ylmethyl)cyclopropyl]-3-(5-methylfuran-2-yl)-1,2,4-triazol-1-yl}acetic acid
• 别名: [5-[1-(1H-imidazol-1-ylmethyl)cyclopropyl]-3-(5-methyl-2-furyl)-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 4.20496
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5378984
• LogD (pH = 7.4): -0.16525878
• Log P: 0.58534217
• 摩尔折射率: 106.9356 cm^3
• 极化性: 32.3269 Å^3
• 极化表面积: 98.97 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: 6
• 质子供体: 1
• Log P: 0.61
• LOG S: -1.71
• 极化表面积: 98.97 Å^2
• 可自由旋转的化学键: 6