2-(2-cyclopropyl-1H-1,3-benzodiazol-1-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide

• ChemBase编号: 817206
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1(c(nc2c1cccc2)C1CC1)CC(=O)NCc1nn2c(c1)CNCC2
• Canonical SMILES: O=C(Cn1c(nc2c1cccc2)C1CC1)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H22N6O/c26-18(21-10-14-9-15-11-20-7-8-25(15)23-14)12-24-17-4-2-1-3-16(17)22-19(24)13-5-6-13/h1-4,9,13,20H,5-8,10-12H2,(H,21,26)
• InChIKey: WETPBTAPMXDGNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-cyclopropyl-1H-1,3-benzodiazol-1-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide
• IUPAC传统名: 2-(2-cyclopropyl-1,3-benzodiazol-1-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide
• 别名: 2-(2-cyclopropyl-1H-benzimidazol-1-yl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.497219
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7212882
• LogD (pH = 7.4): 0.38431656
• Log P: 0.8213878
• 摩尔折射率: 108.6589 cm^3
• 极化性: 38.728664 Å^3
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.21
• LOG S: -3.24
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 5