methyl({[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}){[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine

• ChemBase编号: 332702
• 分子式: C17H27N5S
• 平均质量: 333.49478
• 单一同位素质量: 333.19871689
• SMILES: c1(n(cnn1)C(C)C)CN(Cc1scc(c1)CN1CCCC1)C
• Canonical SMILES: CC(n1cnnc1CN(Cc1scc(c1)CN1CCCC1)C)C
• InChI: InChI=1S/C17H27N5S/c1-14(2)22-13-18-19-17(22)11-20(3)10-16-8-15(12-23-16)9-21-6-4-5-7-21/h8,12-14H,4-7,9-11H2,1-3H3
• InChIKey: VGEVWLYKVNDGPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}){[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• IUPAC传统名: [(4-isopropyl-1,2,4-triazol-3-yl)methyl](methyl){[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• 别名: 1-(4-isopropyl-4H-1,2,4-triazol-3-yl)-N-methyl-N-{[4-(1-pyrrolidinylmethyl)-2-thienyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6544787
• LogD (pH = 7.4): 0.46702915
• Log P: 1.8904951
• 摩尔折射率: 98.749 cm^3
• 极化性: 37.000538 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: 1.99
• LOG S: -2.32
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7