N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 501365
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)N(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: CC(N1CCCn2c(C1)cc(n2)C(=O)N(CC1Cc2c(O1)cccc2)C)C
• InChI: InChI=1S/C21H28N4O2/c1-15(2)24-9-6-10-25-17(13-24)12-19(22-25)21(26)23(3)14-18-11-16-7-4-5-8-20(16)27-18/h4-5,7-8,12,15,18H,6,9-11,13-14H2,1-3H3
• InChIKey: AWJPPXWVXNDBSV-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,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-5-isopropyl-N-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-5-isopropyl-N-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3209216
• LogD (pH = 7.4): 1.9743443
• Log P: 2.3518696
• 摩尔折射率: 117.4772 cm^3
• 极化性: 40.489975 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: 2.16
• LOG S: -3.73
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4