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

• ChemBase编号: 386327
• 分子式: C20H32N6O
• 平均质量: 372.50768
• 单一同位素质量: 372.26375967
• SMILES: n1(nc(c(c1C)C)C)CCC(=O)NCc1nn2c(c1)CN(CCC2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)CCn1nc(c(c1C)C)C
• InChI: InChI=1S/C20H32N6O/c1-5-8-24-9-6-10-26-19(14-24)12-18(23-26)13-21-20(27)7-11-25-17(4)15(2)16(3)22-25/h12H,5-11,13-14H2,1-4H3,(H,21,27)
• InChIKey: NBCFTDBVVMHHEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.365877
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6946554
• LogD (pH = 7.4): 0.04557289
• Log P: 1.2401564
• 摩尔折射率: 130.8297 cm^3
• 极化性: 41.00547 Å^3
• 极化表面积: 67.98 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: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -3.08
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 7