N-methyl-2-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl]aniline

• ChemBase编号: 377577
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(nn2c(c1)CN(C(=O)c1c(NC)cccc1)CCC2)C(=O)N1CCCC1
• Canonical SMILES: CNc1ccccc1C(=O)N1CCCn2c(C1)cc(n2)C(=O)N1CCCC1
• InChI: InChI=1S/C20H25N5O2/c1-21-17-8-3-2-7-16(17)19(26)24-11-6-12-25-15(14-24)13-18(22-25)20(27)23-9-4-5-10-23/h2-3,7-8,13,21H,4-6,9-12,14H2,1H3
• InChIKey: CWTBFQJUKABAER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl]aniline
• IUPAC传统名: N-methyl-2-[2-(pyrrolidine-1-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl]aniline
• 别名: N-methyl-2-{[2-(pyrrolidin-1-ylcarbonyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]carbonyl}aniline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4436859
• LogD (pH = 7.4): 1.4444164
• Log P: 1.4444257
• 摩尔折射率: 117.4543 cm^3
• 极化性: 38.678497 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.54
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3