N-[1-(1,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide

• ChemBase编号: 664403
• 分子式: C17H28N8O2
• 平均质量: 376.45662
• 单一同位素质量: 376.23352218
• SMILES: c1(c(n(nc1)C)C)C(NC(=O)CCCn1c(nnn1)CN1CCOCC1)C
• Canonical SMILES: O=C(NC(c1cnn(c1C)C)C)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C17H28N8O2/c1-13(15-11-18-23(3)14(15)2)19-17(26)5-4-6-25-16(20-21-22-25)12-24-7-9-27-10-8-24/h11,13H,4-10,12H2,1-3H3,(H,19,26)
• InChIKey: VADIAUCYNTWIGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide
• IUPAC传统名: N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]butanamide
• 别名: N-[1-(1,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-[5-(morpholin-4-ylmethyl)-1H-tetrazol-1-yl]butanamide

理论计算性质

JChem

• Acid pKa: 15.0051775
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.7108523
• LogD (pH = 7.4): -0.6630103
• Log P: -0.6623653
• 摩尔折射率: 125.8212 cm^3
• 极化性: 38.340305 Å^3
• 极化表面积: 102.99 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: 1
• Log P: -1.13
• LOG S: -2.29
• 极化表面积: 102.99 Å^2
• 可自由旋转的化学键: 8