N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butanamide

• ChemBase编号: 782216
• 分子式: C20H32N8O
• 平均质量: 400.52108
• 单一同位素质量: 400.26990768
• SMILES: c1(n(nnn1)CCCC(=O)N(Cc1n[nH]c2c1CCC2)C)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)N(Cc1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C20H32N8O/c1-15-8-11-27(12-9-15)14-19-23-24-25-28(19)10-4-7-20(29)26(2)13-18-16-5-3-6-17(16)21-22-18/h15H,3-14H2,1-2H3,(H,21,22)
• InChIKey: IWPCXFLVXHBBBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butanamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}butanamide
• 别名: N-methyl-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-tetrazol-1-yl}-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)butanamide

理论计算性质

JChem

• Acid pKa: 15.415944
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.40537658
• LogD (pH = 7.4): 0.9056017
• Log P: 1.0306351
• 摩尔折射率: 125.94 cm^3
• 极化性: 42.403423 Å^3
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.35
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 8