1-(oxolane-2-carbonyl)-4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1,4-diazepane

• ChemBase编号: 324167
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: n1n2c(cc1CN1CCN(C(=O)C3OCCC3)CCC1)CNCCC2
• Canonical SMILES: O=C(C1CCCO1)N1CCCN(CC1)Cc1cc2n(n1)CCCNC2
• InChI: InChI=1S/C18H29N5O2/c24-18(17-4-1-11-25-17)22-7-3-6-21(9-10-22)14-15-12-16-13-19-5-2-8-23(16)20-15/h12,17,19H,1-11,13-14H2
• InChIKey: VDUWKIFJGWWFLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.941074
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.2754
• LogD (pH = 7.4): -1.9142964
• Log P: -0.63163483
• 摩尔折射率: 107.9302 cm^3
• 极化性: 37.45289 Å^3
• 极化表面积: 62.63 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: 5
• 质子供体: 1
• Log P: -1.35
• LOG S: -1.89
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 3