6-chloro-1-methyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1H-indole-2-carboxamide

• ChemBase编号: 820979
• 分子式: C17H18ClN5O
• 平均质量: 343.81072
• 单一同位素质量: 343.1199879
• SMILES: c1(n(c2c(c1)ccc(c2)Cl)C)C(=O)NCc1nn2c(c1)CNCC2
• Canonical SMILES: Clc1ccc2c(c1)n(C)c(c2)C(=O)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H18ClN5O/c1-22-15-7-12(18)3-2-11(15)6-16(22)17(24)20-9-13-8-14-10-19-4-5-23(14)21-13/h2-3,6-8,19H,4-5,9-10H2,1H3,(H,20,24)
• InChIKey: OHMIMWHUYHHULK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.699009
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6602475
• LogD (pH = 7.4): 1.0080757
• Log P: 1.434676
• 摩尔折射率: 104.8489 cm^3
• 极化性: 36.47754 Å^3
• 极化表面积: 63.88 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: 2
• Log P: 0.59
• LOG S: -2.21
• 极化表面积: 63.88 Å^2
• 可自由旋转的化学键: 3