2-(morpholin-3-yl)-1-[2-(pyrrolidin-1-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethan-1-one

• ChemBase编号: 615500
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c12n(nc(c1)CN1CCCC1)CCCN(C(=O)CC1NCCOC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CN1CCCC1)CC1COCCN1
• InChI: InChI=1S/C18H29N5O2/c24-18(11-16-14-25-9-4-19-16)22-7-3-8-23-17(13-22)10-15(20-23)12-21-5-1-2-6-21/h10,16,19H,1-9,11-14H2
• InChIKey: RJXWWQMZDKMJDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-3-yl)-1-[2-(pyrrolidin-1-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethan-1-one
• IUPAC传统名: 2-(morpholin-3-yl)-1-[2-(pyrrolidin-1-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
• 别名: 5-(3-morpholinylacetyl)-2-(1-pyrrolidinylmethyl)-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: 1
• LogD (pH = 5.5): -4.928584
• LogD (pH = 7.4): -1.5577673
• Log P: -0.60677105
• 摩尔折射率: 107.6891 cm^3
• 极化性: 37.531414 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.48
• LOG S: -1.78
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4