(1H-indol-2-ylmethyl)(methyl)({5-[(oxolan-2-ylmethyl)sulfanyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}methyl)amine

• ChemBase编号: 828940
• 分子式: C21H27N5OS
• 平均质量: 397.53698
• 单一同位素质量: 397.19363151
• SMILES: n1(c(nnc1SCC1OCCC1)CN(Cc1[nH]c2c(c1)cccc2)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1SCC1CCCO1)CN(Cc1cc2c([nH]1)cccc2)C
• InChI: InChI=1S/C21H27N5OS/c1-3-10-26-20(23-24-21(26)28-15-18-8-6-11-27-18)14-25(2)13-17-12-16-7-4-5-9-19(16)22-17/h3-5,7,9,12,18,22H,1,6,8,10-11,13-15H2,2H3
• InChIKey: QVIRMCVCAQSIQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-indol-2-ylmethyl)(methyl)({5-[(oxolan-2-ylmethyl)sulfanyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}methyl)amine
• IUPAC传统名: (1H-indol-2-ylmethyl)(methyl)({5-[(oxolan-2-ylmethyl)sulfanyl]-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl}methyl)amine
• 别名: ({4-allyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)(1H-indol-2-ylmethyl)methylamine

理论计算性质

JChem

• Acid pKa: 15.660671
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4133053
• LogD (pH = 7.4): 3.0590181
• Log P: 3.0784202
• 摩尔折射率: 117.4248 cm^3
• 极化性: 45.64824 Å^3
• 极化表面积: 58.97 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: 5
• 质子供体: 1
• Log P: 1.51
• LOG S: -4.68
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 9