N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)morpholine-2-carboxamide

• ChemBase编号: 420434
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c12n(nc(c1)CNC(=O)C1OCCNC1)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(C1CNCCO1)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C19H31N5O2/c25-19(18-13-20-7-10-26-18)21-12-15-11-17-14-23(8-4-9-24(17)22-15)16-5-2-1-3-6-16/h11,16,18,20H,1-10,12-14H2,(H,21,25)
• InChIKey: VOHAKUWVFPHNLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)morpholine-2-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)morpholine-2-carboxamide
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]morpholine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.222462
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.302289
• LogD (pH = 7.4): -0.83258194
• Log P: 0.4782024
• 摩尔折射率: 111.6413 cm^3
• 极化性: 39.29093 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: -0.32
• LOG S: -2.87
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 4