N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methylmorpholine-2-carboxamide

• ChemBase编号: 590149
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)C1OCCNC1)C
• Canonical SMILES: CN(C(=O)C1OCCNC1)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C15H24N4O2/c1-19(15(20)14-9-16-7-8-21-14)10-13-11-5-3-2-4-6-12(11)17-18-13/h14,16H,2-10H2,1H3,(H,17,18)
• InChIKey: JYUNVVMFUQKBGD-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}-N-methylmorpholine-2-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methylmorpholine-2-carboxamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.420069
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5034288
• LogD (pH = 7.4): 0.19307433
• Log P: 0.69001573
• 摩尔折射率: 81.1059 cm^3
• 极化性: 31.06279 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.35
• LOG S: -2.94
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 3