3-{[4-(3-chlorophenyl)-5-{[methyl({[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl})amino]methyl}-4H-1,2,4-triazol-3-yl]sulfanyl}propan-1-ol

• ChemBase编号: 497384
• 分子式: C23H31ClN4OS
• 平均质量: 447.03644
• 单一同位素质量: 446.19071031
• SMILES: n1(c(nnc1SCCCO)CN(CC1=CC[C@@H](C(=C)C)CC1)C)c1cc(Cl)ccc1
• Canonical SMILES: OCCCSc1nnc(n1c1cccc(c1)Cl)CN(CC1=CC[C@H](CC1)C(=C)C)C
• InChI: InChI=1S/C23H31ClN4OS/c1-17(2)19-10-8-18(9-11-19)15-27(3)16-22-25-26-23(30-13-5-12-29)28(22)21-7-4-6-20(24)14-21/h4,6-8,14,19,29H,1,5,9-13,15-16H2,2-3H3/t19-/m1/s1
• InChIKey: XDODDCIKLIWNKI-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(3-chlorophenyl)-5-{[methyl({[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl})amino]methyl}-4H-1,2,4-triazol-3-yl]sulfanyl}propan-1-ol
• IUPAC传统名: 3-{[4-(3-chlorophenyl)-5-{[methyl({[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl})amino]methyl}-1,2,4-triazol-3-yl]sulfanyl}propan-1-ol
• 别名: 3-[(4-(3-chlorophenyl)-5-{[{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}(methyl)amino]methyl}-4H-1,2,4-triazol-3-yl)thio]-1-propanol

理论计算性质

JChem

• Acid pKa: 15.946525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2114553
• LogD (pH = 7.4): 4.352657
• Log P: 4.4307323
• 摩尔折射率: 140.3299 cm^3
• 极化性: 50.027977 Å^3
• 极化表面积: 54.18 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: 5
• 质子供体: 1
• Log P: 4.47
• LOG S: -6.17
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 10