4-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)-1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidine

• ChemBase编号: 625728
• 分子式: C23H29ClN6S
• 平均质量: 457.03456
• 单一同位素质量: 456.18629364
• SMILES: n1(c(nnc1SCc1cc(Cl)ccc1)C1CCN(Cc2c(nn(c2)C)C)CC1)CC=C
• Canonical SMILES: C=CCn1c(nnc1C1CCN(CC1)Cc1cn(nc1C)C)SCc1cccc(c1)Cl
• InChI: InChI=1S/C23H29ClN6S/c1-4-10-30-22(25-26-23(30)31-16-18-6-5-7-21(24)13-18)19-8-11-29(12-9-19)15-20-14-28(3)27-17(20)2/h4-7,13-14,19H,1,8-12,15-16H2,2-3H3
• InChIKey: NCSRXWZGLWMYGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)-1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidine
• IUPAC传统名: 4-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidine
• 别名: 4-{4-allyl-5-[(3-chlorobenzyl)thio]-4H-1,2,4-triazol-3-yl}-1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6255927
• LogD (pH = 7.4): 3.3998666
• Log P: 4.279851
• 摩尔折射率: 143.2617 cm^3
• 极化性: 49.60206 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.86
• LOG S: -6.74
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 8