4-{[(4-methyl-5-{1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}pyridine

• ChemBase编号: 335473
• 分子式: C24H29N5S
• 平均质量: 419.58556
• 单一同位素质量: 419.21436695
• SMILES: n1(c(nnc1SCc1ccncc1)C1CCN(C/C(=C/c2ccccc2)/C)CC1)C
• Canonical SMILES: C/C(=C\c1ccccc1)/CN1CCC(CC1)c1nnc(n1C)SCc1ccncc1
• InChI: InChI=1S/C24H29N5S/c1-19(16-20-6-4-3-5-7-20)17-29-14-10-22(11-15-29)23-26-27-24(28(23)2)30-18-21-8-12-25-13-9-21/h3-9,12-13,16,22H,10-11,14-15,17-18H2,1-2H3/b19-16+
• InChIKey: KXJDUTPTGYMJOD-KNTRCKAVSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(4-methyl-5-{1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}pyridine
• IUPAC传统名: 4-{[(4-methyl-5-{1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-4-yl}-1,2,4-triazol-3-yl)sulfanyl]methyl}pyridine
• 别名: 4-{[(4-methyl-5-{1-[(2E)-2-methyl-3-phenyl-2-propen-1-yl]-4-piperidinyl}-4H-1,2,4-triazol-3-yl)thio]methyl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9414582
• LogD (pH = 7.4): 2.7786946
• Log P: 4.020931
• 摩尔折射率: 128.243 cm^3
• 极化性: 48.37123 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.59
• LOG S: -6.14
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7