3-(4-methyl-4H-1,2,4-triazol-3-yl)-1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidine

• ChemBase编号: 315022
• 分子式: C16H25N7
• 平均质量: 315.4166
• 单一同位素质量: 315.21714384
• SMILES: c1(n(cnn1)C)C1CN(Cc2nn3c(c2)CNCCC3)CCC1
• Canonical SMILES: Cn1cnnc1C1CCCN(C1)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C16H25N7/c1-21-12-18-19-16(21)13-4-2-6-22(10-13)11-14-8-15-9-17-5-3-7-23(15)20-14/h8,12-13,17H,2-7,9-11H2,1H3
• InChIKey: SDSLUHQCZRDFBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-4H-1,2,4-triazol-3-yl)-1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidine
• IUPAC传统名: 3-(4-methyl-1,2,4-triazol-3-yl)-1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidine
• 别名: 2-{[3-(4-methyl-4H-1,2,4-triazol-3-yl)-1-piperidinyl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.2915807
• LogD (pH = 7.4): -2.0735433
• Log P: -0.515812
• 摩尔折射率: 103.1544 cm^3
• 极化性: 34.276836 Å^3
• 极化表面积: 63.8 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: 5
• 质子供体: 1
• Log P: -1.0
• LOG S: -0.95
• 极化表面积: 63.8 Å^2
• 可自由旋转的化学键: 3