1-[5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]-1,4-diazepan-5-one

• ChemBase编号: 675797
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)N1CCC(=O)NCC1
• Canonical SMILES: O=C1NCCN(CC1)C(=O)c1cc2n(n1)CCCN(C2)C(C)C
• InChI: InChI=1S/C16H25N5O2/c1-12(2)20-6-3-7-21-13(11-20)10-14(18-21)16(23)19-8-4-15(22)17-5-9-19/h10,12H,3-9,11H2,1-2H3,(H,17,22)
• InChIKey: YVBBJCXNWVDCAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.87412
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4625072
• LogD (pH = 7.4): -0.8091131
• Log P: -0.43163115
• 摩尔折射率: 99.4791 cm^3
• 极化性: 33.306458 Å^3
• 极化表面积: 70.47 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: 1
• Log P: -2.73
• LOG S: -0.51
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 2