N-(1-{5-[(cyclohexylmethyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}-2-phenylethyl)-3-(2-oxopyrrolidin-1-yl)benzamide

• ChemBase编号: 641427
• 分子式: C29H35N5O2S
• 平均质量: 517.6855
• 单一同位素质量: 517.25114639
• SMILES: n1(c(nnc1SCC1CCCCC1)C(NC(=O)c1cc(N2C(=O)CCC2)ccc1)Cc1ccccc1)C
• Canonical SMILES: O=C1CCCN1c1cccc(c1)C(=O)NC(c1nnc(n1C)SCC1CCCCC1)Cc1ccccc1
• InChI: InChI=1S/C29H35N5O2S/c1-33-27(31-32-29(33)37-20-22-12-6-3-7-13-22)25(18-21-10-4-2-5-11-21)30-28(36)23-14-8-15-24(19-23)34-17-9-16-26(34)35/h2,4-5,8,10-11,14-15,19,22,25H,3,6-7,9,12-13,16-18,20H2,1H3,(H,30,36)
• InChIKey: BSHHMRFUWCLYEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{5-[(cyclohexylmethyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}-2-phenylethyl)-3-(2-oxopyrrolidin-1-yl)benzamide
• IUPAC传统名: N-(1-{5-[(cyclohexylmethyl)sulfanyl]-4-methyl-1,2,4-triazol-3-yl}-2-phenylethyl)-3-(2-oxopyrrolidin-1-yl)benzamide
• 别名: N-(1-{5-[(cyclohexylmethyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}-2-phenylethyl)-3-(2-oxo-1-pyrrolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.574653
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.8667727
• LogD (pH = 7.4): 4.8667984
• Log P: 4.8667984
• 摩尔折射率: 150.0539 cm^3
• 极化性: 56.791683 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.65
• LOG S: -8.23
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 9