1-[2-({[1-(3-methylbut-2-en-1-yl)piperidin-4-yl]amino}methyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethan-1-one

• ChemBase编号: 358200
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: c12n(nc(c1)CNC1CCN(CC=C(C)C)CC1)CCCN(C2)C(=O)C
• Canonical SMILES: CC(=CCN1CCC(CC1)NCc1cc2n(n1)CCCN(C2)C(=O)C)C
• InChI: InChI=1S/C20H33N5O/c1-16(2)5-10-23-11-6-18(7-12-23)21-14-19-13-20-15-24(17(3)26)8-4-9-25(20)22-19/h5,13,18,21H,4,6-12,14-15H2,1-3H3
• InChIKey: RZDCBVINENVXGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[1-(3-methylbut-2-en-1-yl)piperidin-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-(3-methylbut-2-en-1-yl)piperidin-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-(3-methylbut-2-en-1-yl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9288824
• LogD (pH = 7.4): -1.4914447
• Log P: 0.40570584
• 摩尔折射率: 117.8443 cm^3
• 极化性: 40.99975 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.97
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5