N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-5-(propan-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 602100
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(nn2c(c1)CN(CC2)C(C)C)C(=O)N(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: CC(N1CCn2c(C1)cc(n2)C(=O)N(CC1Cc2c(O1)cccc2)C)C
• InChI: InChI=1S/C20H26N4O2/c1-14(2)23-8-9-24-16(12-23)11-18(21-24)20(25)22(3)13-17-10-15-6-4-5-7-19(15)26-17/h4-7,11,14,17H,8-10,12-13H2,1-3H3
• InChIKey: YTZSFBJBGWBFFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-5-(propan-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-5-isopropyl-N-methyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-5-isopropyl-N-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3938305
• LogD (pH = 7.4): 2.2556176
• Log P: 2.2919097
• 摩尔折射率: 112.6118 cm^3
• 极化性: 38.649548 Å^3
• 极化表面积: 50.6 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: 0
• Log P: 2.19
• LOG S: -3.65
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4