N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide

• ChemBase编号: 681350
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1[nH]c2c(c1CNC(=O)C(N1CCOCC1)c1cnccc1)CCCCC2
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C20H27N5O2/c26-20(22-14-18-16-6-2-1-3-7-17(16)23-24-18)19(15-5-4-8-21-13-15)25-9-11-27-12-10-25/h4-5,8,13,19H,1-3,6-7,9-12,14H2,(H,22,26)(H,23,24)
• InChIKey: GWBBKFGXSGUHSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-2-(4-morpholinyl)-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2819413
• LogD (pH = 7.4): 1.3551747
• Log P: 1.3561883
• 摩尔折射率: 103.9596 cm^3
• 极化性: 39.743004 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.245938

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.14
• LOG S: -1.57
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 5