1-(2-{[(1-phenylpiperidin-4-yl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)ethan-1-one

• ChemBase编号: 748051
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c12n(nc(c1)CNC1CCN(CC1)c1ccccc1)CCCN(C2)C(=O)C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNC1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C21H29N5O/c1-17(27)25-10-5-11-26-21(16-25)14-19(23-26)15-22-18-8-12-24(13-9-18)20-6-3-2-4-7-20/h2-4,6-7,14,18,22H,5,8-13,15-16H2,1H3
• InChIKey: LDNQRKNSCLSQOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(1-phenylpiperidin-4-yl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)ethan-1-one
• IUPAC传统名: 1-(2-{[(1-phenylpiperidin-4-yl)amino]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)ethanone
• 别名: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-1-phenylpiperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7893547
• LogD (pH = 7.4): -0.06844768
• Log P: 0.93557996
• 摩尔折射率: 119.2246 cm^3
• 极化性: 41.240974 Å^3
• 极化表面积: 53.4 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: 3
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.73
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4