N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-5-(morpholin-4-ylmethyl)furan-3-carboxamide

• ChemBase编号: 541005
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(C(=O)N(Cc2n[nH]c3c2CCCCC3)C)cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCCCC2)C)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C20H28N4O3/c1-23(13-19-17-5-3-2-4-6-18(17)21-22-19)20(25)15-11-16(27-14-15)12-24-7-9-26-10-8-24/h11,14H,2-10,12-13H2,1H3,(H,21,22)
• InChIKey: JCHIVUCGPWNKPF-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-methyl-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-5-(4-morpholinylmethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 15.421268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4953979
• LogD (pH = 7.4): 1.8192477
• Log P: 1.8254267
• 摩尔折射率: 104.8304 cm^3
• 极化性: 39.155373 Å^3
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.32
• LOG S: -3.04
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 5