1-{5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}-4-(pyridin-4-yl)-1,4-diazepane

• ChemBase编号: 861206
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)N1CCN(c2ccncc2)CCC1
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)N1CCCN(CC1)c1ccncc1
• InChI: InChI=1S/C19H26N6O/c1-22-8-2-11-25-17(15-22)14-18(21-25)19(26)24-10-3-9-23(12-13-24)16-4-6-20-7-5-16/h4-7,14H,2-3,8-13,15H2,1H3
• InChIKey: SLSUIXVJOJAEJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}-4-(pyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-{5-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}-4-(pyridin-4-yl)-1,4-diazepane
• 别名: 5-methyl-2-[(4-pyridin-4-yl-1,4-diazepan-1-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0966308
• LogD (pH = 7.4): -0.5738209
• Log P: 0.41530842
• 摩尔折射率: 114.0349 cm^3
• 极化性: 38.21712 Å^3
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.01
• LOG S: -3.09
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 2