1-(4-methoxyphenyl)-N-{[4-(2-methylpropyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}cyclopentane-1-carboxamide

• ChemBase编号: 705969
• 分子式: C26H33N5O2S
• 平均质量: 479.63752
• 单一同位素质量: 479.23549632
• SMILES: n1(c(nnc1CNC(=O)C1(c2ccc(cc2)OC)CCCC1)SCc1ccncc1)CC(C)C
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)NCc1nnc(n1CC(C)C)SCc1ccncc1
• InChI: InChI=1S/C26H33N5O2S/c1-19(2)17-31-23(29-30-25(31)34-18-20-10-14-27-15-11-20)16-28-24(32)26(12-4-5-13-26)21-6-8-22(33-3)9-7-21/h6-11,14-15,19H,4-5,12-13,16-18H2,1-3H3,(H,28,32)
• InChIKey: UIJBSKHWZTWDAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-N-{[4-(2-methylpropyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}cyclopentane-1-carboxamide
• IUPAC传统名: 1-(4-methoxyphenyl)-N-{[4-(2-methylpropyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}cyclopentane-1-carboxamide
• 别名: N-({4-isobutyl-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-1-(4-methoxyphenyl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.964205
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.184747
• LogD (pH = 7.4): 4.294995
• Log P: 4.296655
• 摩尔折射率: 137.5116 cm^3
• 极化性: 52.63304 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.34
• LOG S: -5.82
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 8