4-(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: 642489
• 分子式: C16H25N7
• 平均质量: 315.4166
• 单一同位素质量: 315.21714384
• SMILES: n1n2c(cc1CN1CCC(c3n(cnn3)C)CC1)CNCCC2
• Canonical SMILES: Cn1cnnc1C1CCN(CC1)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C16H25N7/c1-21-12-18-19-16(21)13-3-7-22(8-4-13)11-14-9-15-10-17-5-2-6-23(15)20-14/h9,12-13,17H,2-8,10-11H2,1H3
• InChIKey: XSRHQHDVRKCTMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(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: 4-(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-{[4-(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): -5.19098
• LogD (pH = 7.4): -2.116552
• Log P: -0.67171943
• 摩尔折射率: 103.3084 cm^3
• 极化性: 34.277134 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: -1.1
• LOG S: -0.86
• 极化表面积: 63.8 Å^2
• 可自由旋转的化学键: 3