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

• ChemBase编号: 589150
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n1n2c(cc1CN1CCN(C(=O)Nc3c(C)cccc3)CC1)CNCCC2
• Canonical SMILES: O=C(N1CCN(CC1)Cc1nn2c(c1)CNCCC2)Nc1ccccc1C
• InChI: InChI=1S/C20H28N6O/c1-16-5-2-3-6-19(16)22-20(27)25-11-9-24(10-12-25)15-17-13-18-14-21-7-4-8-26(18)23-17/h2-3,5-6,13,21H,4,7-12,14-15H2,1H3,(H,22,27)
• InChIKey: SREPTNAFYVBABJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylphenyl)-4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperazine-1-carboxamide
• IUPAC传统名: N-(2-methylphenyl)-4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperazine-1-carboxamide
• 别名: N-(2-methylphenyl)-4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.592848
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8012983
• LogD (pH = 7.4): 0.025330009
• Log P: 1.2858936
• 摩尔折射率: 119.4981 cm^3
• 极化性: 40.75198 Å^3
• 极化表面积: 65.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.28
• LOG S: -3.44
• 极化表面积: 65.43 Å^2
• 可自由旋转的化学键: 3