N-ethyl-4-(1-ethyl-5-methyl-1H-pyrazole-4-sulfonamidomethyl)-4-hydroxyazepane-1-carboxamide

• ChemBase编号: 469534
• 分子式: C16H29N5O4S
• 平均质量: 387.49756
• 单一同位素质量: 387.19402543
• SMILES: c1(S(=O)(=O)NCC2(CCN(C(=O)NCC)CCC2)O)c(n(nc1)CC)C
• Canonical SMILES: CCNC(=O)N1CCCC(CC1)(O)CNS(=O)(=O)c1cnn(c1C)CC
• InChI: InChI=1S/C16H29N5O4S/c1-4-17-15(22)20-9-6-7-16(23,8-10-20)12-19-26(24,25)14-11-18-21(5-2)13(14)3/h11,19,23H,4-10,12H2,1-3H3,(H,17,22)
• InChIKey: DDWHPWXZBALZHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-(1-ethyl-5-methyl-1H-pyrazole-4-sulfonamidomethyl)-4-hydroxyazepane-1-carboxamide
• IUPAC传统名: N-ethyl-4-(1-ethyl-5-methylpyrazole-4-sulfonamidomethyl)-4-hydroxyazepane-1-carboxamide
• 别名: N-ethyl-4-({[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]amino}methyl)-4-hydroxy-1-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 9.36636
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.9612124
• LogD (pH = 7.4): -0.96528256
• Log P: -0.9611497
• 摩尔折射率: 110.7851 cm^3
• 极化性: 38.555183 Å^3
• 极化表面积: 116.56 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: 3
• Log P: 0.36
• LOG S: -2.33
• 极化表面积: 116.56 Å^2
• 可自由旋转的化学键: 5