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

• ChemBase编号: 626673
• 分子式: C17H26N8O2
• 平均质量: 374.44074
• 单一同位素质量: 374.21787211
• SMILES: c1(n(nnn1)CCCC(=O)NCc1n[nH]c2c1CCC2)CN1CCOCC1
• Canonical SMILES: O=C(NCc1n[nH]c2c1CCC2)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C17H26N8O2/c26-17(18-11-15-13-3-1-4-14(13)19-20-15)5-2-6-25-16(21-22-23-25)12-24-7-9-27-10-8-24/h1-12H2,(H,18,26)(H,19,20)
• InChIKey: GZWNXNBJTGNNPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.844431
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.59729767
• LogD (pH = 7.4): -0.5495702
• Log P: -0.5489266
• 摩尔折射率: 113.4272 cm^3
• 极化性: 37.629044 Å^3
• 极化表面积: 113.85 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: 7
• 质子供体: 2
• Log P: -0.66
• LOG S: -2.68
• 极化表面积: 113.85 Å^2
• 可自由旋转的化学键: 8