N-(1H-indazol-7-yl)-4-[2-(morpholin-4-yl)ethyl]piperazine-1-carboxamide

• ChemBase编号: 362080
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: C(=O)(N1CCN(CC1)CCN1CCOCC1)Nc1c2[nH]ncc2ccc1
• Canonical SMILES: O=C(N1CCN(CC1)CCN1CCOCC1)Nc1cccc2c1[nH]nc2
• InChI: InChI=1S/C18H26N6O2/c25-18(20-16-3-1-2-15-14-19-21-17(15)16)24-8-6-22(7-9-24)4-5-23-10-12-26-13-11-23/h1-3,14H,4-13H2,(H,19,21)(H,20,25)
• InChIKey: CAOIWJLKVHMJAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indazol-7-yl)-4-[2-(morpholin-4-yl)ethyl]piperazine-1-carboxamide
• IUPAC传统名: N-(1H-indazol-7-yl)-4-[2-(morpholin-4-yl)ethyl]piperazine-1-carboxamide
• 别名: N-1H-indazol-7-yl-4-(2-morpholin-4-ylethyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.485571
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.666715
• LogD (pH = 7.4): -0.039251506
• Log P: 0.2950883
• 摩尔折射率: 102.5499 cm^3
• 极化性: 39.517216 Å^3
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.16
• LOG S: -3.26
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 4