4-({6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-5-cyclopropyl-1-methyl-1H-pyrazole

• ChemBase编号: 321787
• 分子式: C19H21ClN4
• 平均质量: 340.84984
• 单一同位素质量: 340.14547437
• SMILES: c1(c(n(nc1)C)C1CC1)CN1Cc2c([nH]c3c2cccc3Cl)CC1
• Canonical SMILES: Cn1ncc(c1C1CC1)CN1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C19H21ClN4/c1-23-19(12-5-6-12)13(9-21-23)10-24-8-7-17-15(11-24)14-3-2-4-16(20)18(14)22-17/h2-4,9,12,22H,5-8,10-11H2,1H3
• InChIKey: RNIUJORYXXYWOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-5-cyclopropyl-1-methyl-1H-pyrazole
• IUPAC传统名: 4-({6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-5-cyclopropyl-1-methylpyrazole
• 别名: 6-chloro-2-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 14.822208
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.20361
• LogD (pH = 7.4): 3.0858822
• Log P: 3.1243012
• 摩尔折射率: 109.6486 cm^3
• 极化性: 38.37526 Å^3
• 极化表面积: 36.85 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: 2
• 质子供体: 1
• Log P: 3.53
• LOG S: -3.69
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 3