2-[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 389915
• 分子式: C14H17N5O
• 平均质量: 271.31768
• 单一同位素质量: 271.14331019
• SMILES: c12nc(C3(CC3)Cn3nccc3)[nH]c1CCCNC2=O
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)C1(CC1)Cn1cccn1
• InChI: InChI=1S/C14H17N5O/c20-12-11-10(3-1-6-15-12)17-13(18-11)14(4-5-14)9-19-8-2-7-16-19/h2,7-8H,1,3-6,9H2,(H,15,20)(H,17,18)
• InChIKey: AKHPGBDFGDFYEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-[1-(pyrazol-1-ylmethyl)cyclopropyl]-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 9.50803
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6566238
• LogD (pH = 7.4): 0.6582636
• Log P: 0.66128033
• 摩尔折射率: 85.3737 cm^3
• 极化性: 27.694056 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 0.19
• LOG S: -2.65
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3