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

• ChemBase编号: 531169
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: n12nc(cc1CNCCC2)CCC(=O)NCCc1c2c([nH]c1)c(ccc2)C
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCCC2)NCCc1c[nH]c2c1cccc2C
• InChI: InChI=1S/C21H27N5O/c1-15-4-2-5-19-16(13-24-21(15)19)8-10-23-20(27)7-6-17-12-18-14-22-9-3-11-26(18)25-17/h2,4-5,12-13,22,24H,3,6-11,14H2,1H3,(H,23,27)
• InChIKey: LSJVLVVNVSFGPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.786676
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.1296614
• LogD (pH = 7.4): 0.4917646
• Log P: 1.7661747
• 摩尔折射率: 118.6823 cm^3
• 极化性: 42.20501 Å^3
• 极化表面积: 74.74 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: 3
• 质子供体: 3
• Log P: 1.11
• LOG S: -2.81
• 极化表面积: 74.74 Å^2
• 可自由旋转的化学键: 6