N-[3-(cyclopentyloxy)phenyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase编号: 321652
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n12nc(cc1CNCCC2)CCC(=O)Nc1cc(OC2CCCC2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)OC1CCCC1)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C21H28N4O2/c26-21(10-9-17-13-18-15-22-11-4-12-25(18)24-17)23-16-5-3-8-20(14-16)27-19-6-1-2-7-19/h3,5,8,13-14,19,22H,1-2,4,6-7,9-12,15H2,(H,23,26)
• InChIKey: VAPPNCPDVVSJSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(cyclopentyloxy)phenyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-[3-(cyclopentyloxy)phenyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-[3-(cyclopentyloxy)phenyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): -0.5403798
• LogD (pH = 7.4): 1.0810461
• Log P: 2.355456
• 摩尔折射率: 117.6218 cm^3
• 极化性: 40.68515 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.765119
• 质子受体: 4

Provided by Chembridge

• 质子供体: 2
• Log P: 2.42
• LOG S: -3.95
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4