(butan-2-yl)({[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl})(thiophen-3-ylmethyl)amine

• ChemBase编号: 762975
• 分子式: C18H25N5S
• 平均质量: 343.4896
• 单一同位素质量: 343.18306683
• SMILES: n1(n2cnnc2)c(cc(c1C)CN(Cc1cscc1)C(CC)C)C
• Canonical SMILES: CCC(N(Cc1cc(n(c1C)n1cnnc1)C)Cc1cscc1)C
• InChI: InChI=1S/C18H25N5S/c1-5-14(2)21(9-17-6-7-24-11-17)10-18-8-15(3)23(16(18)4)22-12-19-20-13-22/h6-8,11-14H,5,9-10H2,1-4H3
• InChIKey: VTGFMVIJTKJLBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (butan-2-yl)({[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl})(thiophen-3-ylmethyl)amine
• IUPAC传统名: {[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl}(sec-butyl)(thiophen-3-ylmethyl)amine
• 别名: N-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-N-(3-thienylmethyl)butan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0621165
• LogD (pH = 7.4): 0.4753404
• Log P: 2.1913862
• 摩尔折射率: 105.5191 cm^3
• 极化性: 37.88467 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.63
• LOG S: -3.8
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7