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

• ChemBase编号: 580737
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1n2c(cc1CN1CC(C(=O)c3cnccc3)CCC1)CNCCC2
• Canonical SMILES: O=C(c1cccnc1)C1CCCN(C1)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H25N5O/c25-19(15-4-1-6-20-11-15)16-5-2-8-23(13-16)14-17-10-18-12-21-7-3-9-24(18)22-17/h1,4,6,10-11,16,21H,2-3,5,7-9,12-14H2
• InChIKey: GJXBPUHALURRBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.947665
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3216815
• LogD (pH = 7.4): -0.6609294
• Log P: 0.55634403
• 摩尔折射率: 108.8919 cm^3
• 极化性: 37.65105 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 0.01
• LOG S: -0.68
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4