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

• ChemBase编号: 738141
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: n12nc(cc1CNCCC2)CNC(=O)C1CN(C2CCOCC2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H31N5O2/c25-19(15-3-1-7-23(14-15)17-4-9-26-10-5-17)21-12-16-11-18-13-20-6-2-8-24(18)22-16/h11,15,17,20H,1-10,12-14H2,(H,21,25)
• InChIKey: UYCCHVRQMJQGBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.254065
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.93685
• LogD (pH = 7.4): -4.330621
• Log P: -0.6023031
• 摩尔折射率: 112.4261 cm^3
• 极化性: 39.290955 Å^3
• 极化表面积: 71.42 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: 2
• Log P: 0.71
• LOG S: -2.44
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 4