N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-4-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide

• ChemBase编号: 476383
• 分子式: C21H28N8O
• 平均质量: 408.50002
• 单一同位素质量: 408.23860756
• SMILES: c1(n(nnn1)CCCC(=O)N(Cc1nc(c[nH]1)C)C)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N(Cc1[nH]cc(n1)C)C)CCCn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H28N8O/c1-16-12-22-19(23-16)14-27(2)21(30)8-5-10-29-20(24-25-26-29)15-28-11-9-17-6-3-4-7-18(17)13-28/h3-4,6-7,12H,5,8-11,13-15H2,1-2H3,(H,22,23)
• InChIKey: SWOZFJQJKOSVPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-4-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide
• IUPAC传统名: 4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]butanamide
• 别名: 4-[5-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-1H-tetrazol-1-yl]-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]butanamide

理论计算性质

JChem

• Acid pKa: 13.999563
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4964057
• LogD (pH = 7.4): 0.437137
• Log P: 0.58624303
• 摩尔折射率: 127.967 cm^3
• 极化性: 43.510757 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: 7
• 质子供体: 1
• Log P: 0.94
• LOG S: -3.36
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 8