2-[5-(3-cyclopropyl-1H-pyrazole-4-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1-methyl-1H-1,3-benzodiazole

• ChemBase编号: 408475
• 分子式: C21H21N7O
• 平均质量: 387.43774
• 单一同位素质量: 387.18075833
• SMILES: c1(c2nn3c(c2)CN(C(=O)c2c(n[nH]c2)C2CC2)CC3)nc2c(n1C)cccc2
• Canonical SMILES: O=C(c1c[nH]nc1C1CC1)N1CCn2c(C1)cc(n2)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C21H21N7O/c1-26-18-5-3-2-4-16(18)23-20(26)17-10-14-12-27(8-9-28(14)25-17)21(29)15-11-22-24-19(15)13-6-7-13/h2-5,10-11,13H,6-9,12H2,1H3,(H,22,24)
• InChIKey: KPEQTMWKAJVHIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(3-cyclopropyl-1H-pyrazole-4-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-[5-(3-cyclopropyl-1H-pyrazole-4-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1-methyl-1,3-benzodiazole
• 别名: 5-[(3-cyclopropyl-1H-pyrazol-4-yl)carbonyl]-2-(1-methyl-1H-benzimidazol-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• Acid pKa: 11.15677
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2976878
• LogD (pH = 7.4): 2.3077464
• Log P: 2.307953
• 摩尔折射率: 130.5692 cm^3
• 极化性: 42.23924 Å^3
• 极化表面积: 84.63 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: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -4.17
• 极化表面积: 84.63 Å^2
• 可自由旋转的化学键: 3