N-[(4-methoxyphenyl)methyl]-1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidine-4-carboxamide

• ChemBase编号: 668388
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: n1n2c(cc1CN1CCC(C(=O)NCc3ccc(cc3)OC)CC1)CNCCC2
• Canonical SMILES: COc1ccc(cc1)CNC(=O)C1CCN(CC1)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C22H31N5O2/c1-29-21-5-3-17(4-6-21)14-24-22(28)18-7-11-26(12-8-18)16-19-13-20-15-23-9-2-10-27(20)25-19/h3-6,13,18,23H,2,7-12,14-16H2,1H3,(H,24,28)
• InChIKey: QPKTVUSLEJAGSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxyphenyl)methyl]-1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidine-4-carboxamide
• IUPAC传统名: N-[(4-methoxyphenyl)methyl]-1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidine-4-carboxamide
• 别名: N-(4-methoxybenzyl)-1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.120337
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6974242
• LogD (pH = 7.4): -0.6070747
• Log P: 0.84740525
• 摩尔折射率: 125.1804 cm^3
• 极化性: 44.06101 Å^3
• 极化表面积: 71.42 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: 5
• 质子供体: 2
• Log P: 0.16
• LOG S: -3.54
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6