(2R)-2-amino-3-(1H-indol-3-yl)-1-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}propan-1-one

• ChemBase编号: 858840
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c1(c[nH]c2c1cccc2)C[C@H](C(=O)N1CCN(CCn2ncnc2)CC1)N
• Canonical SMILES: O=C([C@@H](Cc1c[nH]c2c1cccc2)N)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C19H25N7O/c20-17(11-15-12-22-18-4-2-1-3-16(15)18)19(27)25-8-5-24(6-9-25)7-10-26-14-21-13-23-26/h1-4,12-14,17,22H,5-11,20H2/t17-/m1/s1
• InChIKey: YJEHCKFQGNPLAX-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-3-(1H-indol-3-yl)-1-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}propan-1-one
• IUPAC传统名: (2R)-2-amino-3-(1H-indol-3-yl)-1-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}propan-1-one
• 别名: ((1R)-1-(1H-indol-3-ylmethyl)-2-oxo-2-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1-piperazinyl}ethyl)amine

理论计算性质

JChem

• Acid pKa: 16.146156
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1391134
• LogD (pH = 7.4): -0.49686754
• Log P: 0.20696743
• 摩尔折射率: 116.035 cm^3
• 极化性: 41.075184 Å^3
• 极化表面积: 96.07 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: 5
• 质子供体: 2
• Log P: 0.27
• LOG S: -3.42
• 极化表面积: 96.07 Å^2
• 可自由旋转的化学键: 6