3-({1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]pyrrolidin-3-yl}methyl)benzoic acid

• ChemBase编号: 821762
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1cccc(c1)C(=O)O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C18H22N4O3/c1-12-19-16(21-20-12)5-6-17(23)22-8-7-14(11-22)9-13-3-2-4-15(10-13)18(24)25/h2-4,10,14H,5-9,11H2,1H3,(H,24,25)(H,19,20,21)
• InChIKey: NRFDBFWVMCALJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]pyrrolidin-3-yl}methyl)benzoic acid
• IUPAC传统名: 3-({1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]pyrrolidin-3-yl}methyl)benzoic acid
• 别名: 3-({1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-3-pyrrolidinyl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0643396
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.26978484
• LogD (pH = 7.4): -1.4266464
• Log P: 1.5227618
• 摩尔折射率: 94.4583 cm^3
• 极化性: 35.182713 Å^3
• 极化表面积: 99.18 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: 5
• 质子供体: 2
• Log P: 1.49
• LOG S: -2.97
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 6