(2-methylpropyl)({[5-(1H-pyrazol-5-yl)furan-2-yl]methyl})(pyridin-2-ylmethyl)amine

• ChemBase编号: 517403
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1(c2[nH]ncc2)oc(cc1)CN(Cc1ncccc1)CC(C)C
• Canonical SMILES: CC(CN(Cc1ccc(o1)c1ccn[nH]1)Cc1ccccn1)C
• InChI: InChI=1S/C18H22N4O/c1-14(2)11-22(12-15-5-3-4-9-19-15)13-16-6-7-18(23-16)17-8-10-20-21-17/h3-10,14H,11-13H2,1-2H3,(H,20,21)
• InChIKey: HIUUAUVFPQJJQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methylpropyl)({[5-(1H-pyrazol-5-yl)furan-2-yl]methyl})(pyridin-2-ylmethyl)amine
• IUPAC传统名: (2-methylpropyl)({[5-(2H-pyrazol-3-yl)furan-2-yl]methyl})(pyridin-2-ylmethyl)amine
• 别名: 2-methyl-N-{[5-(1H-pyrazol-5-yl)-2-furyl]methyl}-N-(pyridin-2-ylmethyl)propan-1-amine

理论计算性质

JChem

• Acid pKa: 10.2231045
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.29734606
• LogD (pH = 7.4): 2.0327325
• Log P: 2.5988765
• 摩尔折射率: 91.2479 cm^3
• 极化性: 36.244057 Å^3
• 极化表面积: 57.95 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: 1
• Log P: 3.29
• LOG S: -1.96
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 7