3-{4-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-3,5-dimethyl-1H-pyrazol-1-yl}propanamide

• ChemBase编号: 513281
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(c(nn(c1C)CCC(=O)N)C)c1c2OC(Cc2ccc1)CN
• Canonical SMILES: NCC1Oc2c(C1)cccc2c1c(C)nn(c1C)CCC(=O)N
• InChI: InChI=1S/C17H22N4O2/c1-10-16(11(2)21(20-10)7-6-15(19)22)14-5-3-4-12-8-13(9-18)23-17(12)14/h3-5,13H,6-9,18H2,1-2H3,(H2,19,22)
• InChIKey: PDXNGFTVGBJZCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-3,5-dimethyl-1H-pyrazol-1-yl}propanamide
• IUPAC传统名: 3-{4-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-3,5-dimethylpyrazol-1-yl}propanamide
• 别名: 3-{4-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-3,5-dimethyl-1H-pyrazol-1-yl}propanamide

理论计算性质

JChem

• Acid pKa: 15.959484
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5345912
• LogD (pH = 7.4): -1.447862
• Log P: 0.43231666
• 摩尔折射率: 99.8378 cm^3
• 极化性: 35.262905 Å^3
• 极化表面积: 96.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.51
• LOG S: -1.93
• 极化表面积: 96.16 Å^2
• 可自由旋转的化学键: 5