2-{[(3-chloro-4-methylphenyl)formamido]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 618075
• 分子式: C18H22ClN5O2
• 平均质量: 375.85258
• 单一同位素质量: 375.14620265
• SMILES: c12n(nc(c1)CNC(=O)c1cc(c(cc1)C)Cl)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CNC(=O)c1ccc(c(c1)Cl)C)N(C)C
• InChI: InChI=1S/C18H22ClN5O2/c1-12-4-5-13(8-16(12)19)17(25)20-10-14-9-15-11-23(18(26)22(2)3)6-7-24(15)21-14/h4-5,8-9H,6-7,10-11H2,1-3H3,(H,20,25)
• InChIKey: RJJPAYIKEBPVQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3-chloro-4-methylphenyl)formamido]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: 2-{[(3-chloro-4-methylphenyl)formamido]methyl}-N,N-dimethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: 2-{[(3-chloro-4-methylbenzoyl)amino]methyl}-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.638103
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4293795
• LogD (pH = 7.4): 1.4294068
• Log P: 1.4294072
• 摩尔折射率: 112.0654 cm^3
• 极化性: 37.75253 Å^3
• 极化表面积: 70.47 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: 1
• Log P: 1.76
• LOG S: -3.44
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3