N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase编号: 578425
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: n12nc(cc1CNCCC2)CCC(=O)NCc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)CCc1cc2n(n1)CCCNC2
• InChI: InChI=1S/C16H24N6O2/c1-24-11-14-7-13(19-20-14)9-18-16(23)4-3-12-8-15-10-17-5-2-6-22(15)21-12/h7-8,17H,2-6,9-11H2,1H3,(H,18,23)(H,19,20)
• InChIKey: CYOBOERTIJMQIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.77917
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.8491075
• LogD (pH = 7.4): -2.2276587
• Log P: -0.95323616
• 摩尔折射率: 102.4094 cm^3
• 极化性: 34.593147 Å^3
• 极化表面积: 96.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.82
• LOG S: -1.38
• 极化表面积: 96.86 Å^2
• 可自由旋转的化学键: 7