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

• ChemBase编号: 610365
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)N(CCCC1OCCC1)C
• Canonical SMILES: CC(N1CCCn2c(C1)cc(n2)C(=O)N(CCCC1CCCO1)C)C
• InChI: InChI=1S/C19H32N4O2/c1-15(2)22-10-6-11-23-16(14-22)13-18(20-23)19(24)21(3)9-4-7-17-8-5-12-25-17/h13,15,17H,4-12,14H2,1-3H3
• InChIKey: RRIFGSMTHSFNFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[3-(oxolan-2-yl)propyl]-5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-isopropyl-N-methyl-N-[3-(oxolan-2-yl)propyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-isopropyl-N-methyl-N-[3-(tetrahydrofuran-2-yl)propyl]-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): -0.4269115
• LogD (pH = 7.4): 1.2265267
• Log P: 1.6040757
• 摩尔折射率: 111.7099 cm^3
• 极化性: 38.284664 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.76
• LOG S: -2.39
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6