N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 684442
• 分子式: C19H24ClN5O
• 平均质量: 373.87976
• 单一同位素质量: 373.16693809
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)Cl)CNC(=O)C1NCC2(C1)CCNCC2
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)NCc1c[nH]nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C19H24ClN5O/c20-15-3-1-13(2-4-15)17-14(11-24-25-17)10-22-18(26)16-9-19(12-23-16)5-7-21-8-6-19/h1-4,11,16,21,23H,5-10,12H2,(H,22,26)(H,24,25)
• InChIKey: KMIGTDULBOHBQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.260394
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -4.8524504
• LogD (pH = 7.4): -3.5623667
• Log P: 1.5883989
• 摩尔折射率: 102.7521 cm^3
• 极化性: 41.162548 Å^3
• 极化表面积: 81.84 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: 4
• Log P: 1.05
• LOG S: -2.82
• 极化表面积: 81.84 Å^2
• 可自由旋转的化学键: 4