N-({5-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide

• ChemBase编号: 605290
• 分子式: C18H21ClN6O
• 平均质量: 372.85194
• 单一同位素质量: 372.146537
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1Cc2n(nc(c2)CNC(=O)C)CC1
• Canonical SMILES: CC(=O)NCc1nn2c(c1)CN(CC2)Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C18H21ClN6O/c1-12(26)20-9-13-8-14-10-24(6-7-25(14)21-13)11-16-18-15(19)4-3-5-17(18)23(2)22-16/h3-5,8H,6-7,9-11H2,1-2H3,(H,20,26)
• InChIKey: NJYUZXTXAKPDHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide
• IUPAC传统名: N-({5-[(4-chloro-1-methylindazol-3-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide
• 别名: N-({5-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide

理论计算性质

Provided by Chembridge

• Log P: 0.04
• LOG S: -3.26
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 122.9339 cm^3
• 极化性: 39.493767 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.050214
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.09241868
• LogD (pH = 7.4): 0.9390121
• Log P: 0.9737934