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

• ChemBase编号: 568699
• 分子式: C19H19ClN4O
• 平均质量: 354.83336
• 单一同位素质量: 354.12473893
• SMILES: C1(C(=O)N2Cc3c([nH]c4c3cccc4Cl)CC2)(CC1)Cn1nccc1
• Canonical SMILES: O=C(C1(CC1)Cn1cccn1)N1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C19H19ClN4O/c20-15-4-1-3-13-14-11-23(10-5-16(14)22-17(13)15)18(25)19(6-7-19)12-24-9-2-8-21-24/h1-4,8-9,22H,5-7,10-12H2
• InChIKey: NQDYONVJWRFDBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.427318
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5501206
• LogD (pH = 7.4): 2.5502524
• Log P: 2.550254
• 摩尔折射率: 108.4357 cm^3
• 极化性: 38.291 Å^3
• 极化表面积: 53.92 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: 2.91
• LOG S: -4.27
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3