{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}[4-(1H-indol-3-yl)butan-2-yl]amine

• ChemBase编号: 858013
• 分子式: C19H24N4
• 平均质量: 308.42066
• 单一同位素质量: 308.20009679
• SMILES: n1[nH]c2c(c1CNC(CCc1c[nH]c3c1cccc3)C)CCC2
• Canonical SMILES: CC(NCc1n[nH]c2c1CCC2)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H24N4/c1-13(20-12-19-16-6-4-8-18(16)22-23-19)9-10-14-11-21-17-7-3-2-5-15(14)17/h2-3,5,7,11,13,20-21H,4,6,8-10,12H2,1H3,(H,22,23)
• InChIKey: VUHFEBVEQJGIPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}[4-(1H-indol-3-yl)butan-2-yl]amine
• IUPAC传统名: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}[4-(1H-indol-3-yl)butan-2-yl]amine
• 别名: 4-(1H-indol-3-yl)-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)butan-2-amine

理论计算性质

JChem

• Acid pKa: 15.41277
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 0.7361897
• LogD (pH = 7.4): 2.3346686
• Log P: 3.6620698
• 摩尔折射率: 94.8578 cm^3
• 极化性: 37.28291 Å^3
• 极化表面积: 56.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 2.94
• LOG S: -2.95
• 极化表面积: 56.5 Å^2
• 可自由旋转的化学键: 6