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

• ChemBase编号: 440569
• 分子式: C22H28N8O
• 平均质量: 420.51072
• 单一同位素质量: 420.23860756
• SMILES: c1(n(nnn1)CCCC(=O)NCc1n[nH]c2c1CCC2)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(NCc1n[nH]c2c1CCC2)CCCn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H28N8O/c31-22(23-13-20-18-7-3-8-19(18)24-25-20)9-4-11-30-21(26-27-28-30)15-29-12-10-16-5-1-2-6-17(16)14-29/h1-2,5-6H,3-4,7-15H2,(H,23,31)(H,24,25)
• InChIKey: GPKXGJLRXNOFLP-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-(1,2,3,4-tetrahydroisoquinolin-2-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-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrazol-1-yl]butanamide
• 别名: 4-[5-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-1H-tetrazol-1-yl]-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)butanamide

理论计算性质

JChem

• Acid pKa: 14.857465
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.020340249
• LogD (pH = 7.4): 1.3040439
• Log P: 1.4339354
• 摩尔折射率: 132.2749 cm^3
• 极化性: 44.538517 Å^3
• 极化表面积: 104.62 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: 1.37
• LOG S: -3.98
• 极化表面积: 104.62 Å^2
• 可自由旋转的化学键: 8