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

• ChemBase编号: 432311
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(c2[nH]ncc2)oc(cc1)CN(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: C1COC(C1)CN(Cc1ccc(o1)c1ccn[nH]1)Cc1ccccn1
• InChI: InChI=1S/C19H22N4O2/c1-2-9-20-15(4-1)12-23(13-16-5-3-11-24-16)14-17-6-7-19(25-17)18-8-10-21-22-18/h1-2,4,6-10,16H,3,5,11-14H2,(H,21,22)
• InChIKey: GJIIZYJNQZGGLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.221534
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4132461
• LogD (pH = 7.4): 1.6660033
• Log P: 1.7731625
• 摩尔折射率: 95.7584 cm^3
• 极化性: 38.027477 Å^3
• 极化表面积: 67.18 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: 5
• 质子供体: 1
• Log P: 2.46
• LOG S: -1.46
• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 7