2-{[(2,3-dihydro-1-benzofuran-2-ylmethyl)(methyl)amino]methyl}-N-ethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 636691
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c12n(nc(c1)CN(CC1Oc3c(C1)cccc3)C)CCN(C(=O)NCC)C2
• Canonical SMILES: CCNC(=O)N1CCn2c(C1)cc(n2)CN(CC1Cc2c(O1)cccc2)C
• InChI: InChI=1S/C20H27N5O2/c1-3-21-20(26)24-8-9-25-17(13-24)11-16(22-25)12-23(2)14-18-10-15-6-4-5-7-19(15)27-18/h4-7,11,18H,3,8-10,12-14H2,1-2H3,(H,21,26)
• InChIKey: NTQFXTMRXFAHHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2,3-dihydro-1-benzofuran-2-ylmethyl)(methyl)amino]methyl}-N-ethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: 2-{[(2,3-dihydro-1-benzofuran-2-ylmethyl)(methyl)amino]methyl}-N-ethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: 2-{[(2,3-dihydro-1-benzofuran-2-ylmethyl)(methyl)amino]methyl}-N-ethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 15.096439
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.23937102
• LogD (pH = 7.4): 1.1666873
• Log P: 1.3313855
• 摩尔折射率: 115.5583 cm^3
• 极化性: 39.997097 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.09
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5