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

• ChemBase编号: 440914
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)C1CN(Cc2occc2)CCC1)C
• Canonical SMILES: CN(C(=O)C1CCCN(C1)Cc1ccco1)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C21H30N4O2/c1-24(15-20-18-9-3-2-4-10-19(18)22-23-20)21(26)16-7-5-11-25(13-16)14-17-8-6-12-27-17/h6,8,12,16H,2-5,7,9-11,13-15H2,1H3,(H,22,23)
• InChIKey: FCXIVIGXLBDWGY-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}-1-(furan-2-ylmethyl)-N-methylpiperidine-3-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1-(furan-2-ylmethyl)-N-methylpiperidine-3-carboxamide
• 别名: 1-(2-furylmethyl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.421308
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3147224
• LogD (pH = 7.4): 1.4234823
• Log P: 2.6153624
• 摩尔折射率: 106.7276 cm^3
• 极化性: 40.494396 Å^3
• 极化表面积: 65.37 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: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.18
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 5