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

• ChemBase编号: 446094
• 分子式: C23H32N4OS
• 平均质量: 412.59138
• 单一同位素质量: 412.22968266
• SMILES: n1(c(nnc1SCCOc1ccccc1)CN(CC1=CC[C@@H](C(=C)C)CC1)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)SCCOc1ccccc1)CC1=CC[C@H](CC1)C(=C)C
• InChI: InChI=1S/C23H32N4OS/c1-18(2)20-12-10-19(11-13-20)16-26(3)17-22-24-25-23(27(22)4)29-15-14-28-21-8-6-5-7-9-21/h5-10,20H,1,11-17H2,2-4H3/t20-/m1/s1
• InChIKey: LIMLENBQGIOSBZ-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: methyl({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl){[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}amine
• IUPAC传统名: methyl({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl){[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}amine
• 别名: 1-[(4S)-4-isopropenyl-1-cyclohexen-1-yl]-N-methyl-N-({4-methyl-5-[(2-phenoxyethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2159863
• LogD (pH = 7.4): 4.231586
• Log P: 4.2870135
• 摩尔折射率: 124.9767 cm^3
• 极化性: 47.47623 Å^3
• 极化表面积: 43.18 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: 0
• Log P: 4.24
• LOG S: -5.59
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 10