N-{[1-(1H-indol-2-ylmethyl)pyrrolidin-3-yl]methyl}-2-(1H-pyrazol-1-yl)acetamide

• ChemBase编号: 524276
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1([nH]c2c(c1)cccc2)CN1CC(CNC(=O)Cn2nccc2)CC1
• Canonical SMILES: O=C(Cn1cccn1)NCC1CCN(C1)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C19H23N5O/c25-19(14-24-8-3-7-21-24)20-11-15-6-9-23(12-15)13-17-10-16-4-1-2-5-18(16)22-17/h1-5,7-8,10,15,22H,6,9,11-14H2,(H,20,25)
• InChIKey: KJSFDDDRMYTDJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1H-indol-2-ylmethyl)pyrrolidin-3-yl]methyl}-2-(1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-{[1-(1H-indol-2-ylmethyl)pyrrolidin-3-yl]methyl}-2-(pyrazol-1-yl)acetamide
• 别名: N-{[1-(1H-indol-2-ylmethyl)pyrrolidin-3-yl]methyl}-2-(1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.194955
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.856635
• LogD (pH = 7.4): -0.13382235
• Log P: 1.1234539
• 摩尔折射率: 108.9108 cm^3
• 极化性: 38.67957 Å^3
• 极化表面积: 65.95 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: 3
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.37
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 6