5-(4-chlorophenyl)-4-methyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 622263
• 分子式: C18H19ClN6O
• 平均质量: 370.83606
• 单一同位素质量: 370.13088694
• SMILES: c1(c(c([nH]n1)c1ccc(cc1)Cl)C)C(=O)NCc1nn2c(c1)CNCC2
• Canonical SMILES: Clc1ccc(cc1)c1[nH]nc(c1C)C(=O)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H19ClN6O/c1-11-16(12-2-4-13(19)5-3-12)22-23-17(11)18(26)21-9-14-8-15-10-20-6-7-25(15)24-14/h2-5,8,20H,6-7,9-10H2,1H3,(H,21,26)(H,22,23)
• InChIKey: SUQMOQVBRFPALN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chlorophenyl)-4-methyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(4-chlorophenyl)-4-methyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1H-pyrazole-3-carboxamide
• 别名: 5-(4-chlorophenyl)-4-methyl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.692862
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.13200544
• LogD (pH = 7.4): 1.5362282
• Log P: 1.9629191
• 摩尔折射率: 112.3585 cm^3
• 极化性: 39.028503 Å^3
• 极化表面积: 87.63 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: 4
• 质子供体: 3
• Log P: 0.54
• LOG S: -2.37
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 4