1-cyclopentyl-4-(3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoyl)piperazin-2-one

• ChemBase编号: 477562
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: n12nc(cc1CNCCC2)CCC(=O)N1CC(=O)N(CC1)C1CCCC1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)C1CCCC1)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H29N5O2/c25-18(7-6-15-12-17-13-20-8-3-9-24(17)21-15)22-10-11-23(19(26)14-22)16-4-1-2-5-16/h12,16,20H,1-11,13-14H2
• InChIKey: NZQVXDMWWWFQHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-(3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoyl)piperazin-2-one
• IUPAC传统名: 1-cyclopentyl-4-(3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoyl)piperazin-2-one
• 别名: 1-cyclopentyl-4-[3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.43043
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2297332
• LogD (pH = 7.4): -1.6083071
• Log P: -0.3338972
• 摩尔折射率: 110.2281 cm^3
• 极化性: 38.29334 Å^3
• 极化表面积: 70.47 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: 1
• Log P: -0.14
• LOG S: -3.01
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4