({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}methyl)({[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl})methylamine

• ChemBase编号: 830156
• 分子式: C20H29ClN4S
• 平均质量: 392.98906
• 单一同位素质量: 392.18014563
• SMILES: n1(c(nnc1SCC(=C)Cl)CN(CC1=CC[C@@H]2C([C@H]1C2)(C)C)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1SCC(=C)Cl)CN(CC1=CC[C@H]2C[C@@H]1C2(C)C)C
• InChI: InChI=1S/C20H29ClN4S/c1-6-9-25-18(22-23-19(25)26-13-14(2)21)12-24(5)11-15-7-8-16-10-17(15)20(16,3)4/h6-7,16-17H,1-2,8-13H2,3-5H3/t16-,17-/m0/s1
• InChIKey: JAISBUXNZHVTME-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}methyl)({[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl})methylamine
• IUPAC传统名: ({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl}methyl)({[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl})methylamine
• 别名: ({4-allyl-5-[(2-chloro-2-propen-1-yl)thio]-4H-1,2,4-triazol-3-yl}methyl){[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}methylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8059847
• LogD (pH = 7.4): 3.8621633
• Log P: 3.9240751
• 摩尔折射率: 115.7081 cm^3
• 极化性: 43.650684 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.46
• LOG S: -4.97
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 9