3-chloro-6-methyl-2-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}pyrazolo[1,5-a]pyrimidine

• ChemBase编号: 531724
• 分子式: C19H16ClN5O
• 平均质量: 365.81624
• 单一同位素质量: 365.10433784
• SMILES: c1(c(c2n(n1)cc(cn2)C)Cl)C(=O)N1Cc2c(c3c([nH]2)cccc3)CC1
• Canonical SMILES: Cc1cnc2n(c1)nc(c2Cl)C(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C19H16ClN5O/c1-11-8-21-18-16(20)17(23-25(18)9-11)19(26)24-7-6-13-12-4-2-3-5-14(12)22-15(13)10-24/h2-5,8-9,22H,6-7,10H2,1H3
• InChIKey: OERMULNIFNASAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-6-methyl-2-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}pyrazolo[1,5-a]pyrimidine
• IUPAC传统名: 3-chloro-6-methyl-2-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}pyrazolo[1,5-a]pyrimidine
• 别名: 2-[(3-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.368503
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.237406
• LogD (pH = 7.4): 3.2374063
• Log P: 3.2374063
• 摩尔折射率: 111.0056 cm^3
• 极化性: 38.510178 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.56
• LOG S: -4.31
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 1