N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 514539
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N(Cc1n[nH]c2c1CCCCC2)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C19H23N5O2/c1-12-8-9-18(26-12)15-10-16(22-21-15)19(25)24(2)11-17-13-6-4-3-5-7-14(13)20-23-17/h8-10H,3-7,11H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: VIPVJHIQXBFZIZ-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-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-5-(5-methylfuran-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-3-(5-methyl-2-furyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.664222
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.558949
• LogD (pH = 7.4): 2.5369139
• Log P: 2.5593526
• 摩尔折射率: 100.692 cm^3
• 极化性: 37.97575 Å^3
• 极化表面积: 90.81 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: 4
• 质子供体: 2
• Log P: 2.14
• LOG S: -3.6
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 4