N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 579222
• 分子式: C24H29N5O
• 平均质量: 403.51996
• 单一同位素质量: 403.23721057
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)NCCN1CC(c2c(C)cccc2)CC1
• Canonical SMILES: O=C(c1nnn(c1)CCc1ccccc1)NCCN1CCC(C1)c1ccccc1C
• InChI: InChI=1S/C24H29N5O/c1-19-7-5-6-10-22(19)21-12-14-28(17-21)16-13-25-24(30)23-18-29(27-26-23)15-11-20-8-3-2-4-9-20/h2-10,18,21H,11-17H2,1H3,(H,25,30)
• InChIKey: IKJGTXNGDNHISC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-1-(2-phenylethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-{2-[3-(2-methylphenyl)-1-pyrrolidinyl]ethyl}-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.715482
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2292093
• LogD (pH = 7.4): 3.0018506
• Log P: 3.9301713
• 摩尔折射率: 131.457 cm^3
• 极化性: 45.352375 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.74
• LOG S: -5.79
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8