3-(2-methyl-1H-indol-1-yl)-1-[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 694544
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)N1C(Cn2nccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1Cn1cccn1)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C20H24N4O/c1-16-14-17-6-2-3-8-19(17)23(16)13-9-20(25)24-12-4-7-18(24)15-22-11-5-10-21-22/h2-3,5-6,8,10-11,14,18H,4,7,9,12-13,15H2,1H3
• InChIKey: MXSCHYRHUXHCDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-1H-indol-1-yl)-1-[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-methylindol-1-yl)-1-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
• 别名: 2-methyl-1-{3-oxo-3-[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]propyl}-1H-indole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5456643
• LogD (pH = 7.4): 2.5457945
• Log P: 2.5457962
• 摩尔折射率: 109.7941 cm^3
• 极化性: 38.922363 Å^3
• 极化表面积: 43.06 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: 2
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.43
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 5