4-[2-(5-methyl-4-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-ylmethyl}-1H-pyrazol-1-yl)ethyl]morpholine

• ChemBase编号: 438261
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: c12c([nH]c3c1cccc3)CCN(C2)Cc1c(n(nc1)CCN1CCOCC1)C
• Canonical SMILES: Cc1c(cnn1CCN1CCOCC1)CN1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C22H29N5O/c1-17-18(14-23-27(17)9-8-25-10-12-28-13-11-25)15-26-7-6-22-20(16-26)19-4-2-3-5-21(19)24-22/h2-5,14,24H,6-13,15-16H2,1H3
• InChIKey: UAEIUPMKENTHJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(5-methyl-4-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-ylmethyl}-1H-pyrazol-1-yl)ethyl]morpholine
• IUPAC传统名: 4-[2-(5-methyl-4-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-ylmethyl}pyrazol-1-yl)ethyl]morpholine
• 别名: 2-{[5-methyl-1-(2-morpholin-4-ylethyl)-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: 15.916148
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7756397
• LogD (pH = 7.4): 1.6840024
• Log P: 1.8966314
• 摩尔折射率: 124.744 cm^3
• 极化性: 44.25424 Å^3
• 极化表面积: 49.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.02
• 极化表面积: 49.32 Å^2
• 可自由旋转的化学键: 5