1-(5-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl)pyrrolidine

• ChemBase编号: 359719
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1Cc2cc(nn2CCC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1cc2n(n1)CCCN(C2)C(=O)c1n[nH]c2c1CCC2)N1CCCC1
• InChI: InChI=1S/C19H24N6O2/c26-18(23-7-1-2-8-23)16-11-13-12-24(9-4-10-25(13)22-16)19(27)17-14-5-3-6-15(14)20-21-17/h11H,1-10,12H2,(H,20,21)
• InChIKey: WBTRPJNZKLWHEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl)pyrrolidine
• IUPAC传统名: 1-(5-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl)pyrrolidine
• 别名: 2-(pyrrolidin-1-ylcarbonyl)-5-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• Acid pKa: 13.917502
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.78345627
• LogD (pH = 7.4): 0.7834609
• Log P: 0.7834611
• 摩尔折射率: 113.4886 cm^3
• 极化性: 37.203022 Å^3
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.01
• LOG S: -3.2
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 2