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

• ChemBase编号: 495297
• 分子式: C17H26N6
• 平均质量: 314.42854
• 单一同位素质量: 314.22189486
• SMILES: n1n2c(cc1CN1CC(Cn3cncc3)CCC1)CNCCC2
• Canonical SMILES: C1NCc2n(CC1)nc(c2)CN1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C17H26N6/c1-3-15(12-22-8-5-19-14-22)11-21(6-1)13-16-9-17-10-18-4-2-7-23(17)20-16/h5,8-9,14-15,18H,1-4,6-7,10-13H2
• InChIKey: PGIXSXGSURLFAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-imidazol-1-ylmethyl)-1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidine
• IUPAC传统名: 3-(imidazol-1-ylmethyl)-1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidine
• 别名: 2-{[3-(1H-imidazol-1-ylmethyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.9834604
• LogD (pH = 7.4): -1.5164181
• Log P: 0.20800528
• 摩尔折射率: 103.0955 cm^3
• 极化性: 35.2297 Å^3
• 极化表面积: 50.91 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: -0.47
• LOG S: -1.39
• 极化表面积: 50.91 Å^2
• 可自由旋转的化学键: 4