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

• ChemBase编号: 640179
• 分子式: C24H33N5S
• 平均质量: 423.61732
• 单一同位素质量: 423.24566708
• SMILES: n1(c(nnc1SCc1ccncc1)C1CCN(CC2=CC[C@@H](C(=C)C)CC2)CC1)C
• Canonical SMILES: CC(=C)[C@H]1CCC(=CC1)CN1CCC(CC1)c1nnc(n1C)SCc1ccncc1
• InChI: InChI=1S/C24H33N5S/c1-18(2)21-6-4-19(5-7-21)16-29-14-10-22(11-15-29)23-26-27-24(28(23)3)30-17-20-8-12-25-13-9-20/h4,8-9,12-13,21-22H,1,5-7,10-11,14-17H2,2-3H3/t21-/m1/s1
• InChIKey: ZNOCQCBHXAAMBG-OAQYLSRUSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[4-methyl-5-(1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperidin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)pyridine
• IUPAC传统名: 4-({[4-methyl-5-(1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperidin-4-yl)-1,2,4-triazol-3-yl]sulfanyl}methyl)pyridine
• 别名: 4-({[5-(1-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-4-piperidinyl)-4-methyl-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): 0.7292087
• LogD (pH = 7.4): 2.5293112
• Log P: 3.9007993
• 摩尔折射率: 129.0235 cm^3
• 极化性: 48.774563 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: 3.15
• LOG S: -6.52
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7